
 CHEMBL1689811

 72 75  0  0  0  0  0  0  0  0999 V2000
    4.5350   -0.1845    3.8919 C   0  0  0  0  0
    3.8548    0.4073    2.6652 C   0  0  0  0  0
    4.8752    1.0575    1.7188 C   0  0  0  0  0
    4.2960    1.6751    0.4019 C   0  0  0  0  0
    3.5931    0.5737   -0.4609 C   0  0  0  0  0
    3.0723    1.0591   -1.8259 C   0  0  0  0  0
    2.3991   -0.0709   -2.5909 C   0  0  0  0  0
    3.3437    2.8387    0.8042 C   0  0  0  0  0
    3.8613    4.1115    1.1217 C   0  0  0  0  0
    3.0214    5.1818    1.4527 C   0  0  0  0  0
    1.6344    5.0082    1.5074 C   0  0  0  0  0
    1.1106    3.7368    1.2483 C   0  0  0  0  0
    1.9514    2.6716    0.9074 C   0  0  0  0  0
    0.7076    6.1491    1.8464 C   0  0  0  0  0
   -0.2280    6.3631    0.8792 F   0  0  0  0  0
    0.0113    5.9317    2.9964 F   0  0  0  0  0
    1.3461    7.3406    2.0154 F   0  0  0  0  0
    5.4029    2.2566   -0.4020 N   0  0  0  0  0
    6.4873    1.5595   -0.8994 C   0  0  0  0  0
    6.7083    0.3762   -0.6642 O   0  0  0  0  0
    7.3196    2.3439   -1.7976 C   0  0  0  0  0
    8.1503    1.8647   -2.7915 C   0  0  0  0  0
    8.4647    0.6140   -3.1996 N   0  0  0  0  0
    9.3772    0.3505   -4.3074 C   0  0  0  0  0
   10.2794    1.5660   -4.5954 C   0  0  0  0  0
    9.4870    2.8934   -4.6406 C   0  0  0  0  0
    8.6733    2.9669   -3.4217 N   0  0  0  0  0
    8.2838    4.1360   -2.8797 N   0  0  0  0  0
    7.4885    3.7513   -1.8780 C   0  0  0  0  0
   10.4920    4.0577   -4.7319 C   0  0  0  0  0
    8.5552    2.9472   -5.8657 C   0  0  0  0  0
   10.2352   -0.8705   -4.0125 C   0  0  0  0  0
   10.7035   -1.1441   -2.7155 C   0  0  0  0  0
   11.5196   -2.2483   -2.4676 C   0  0  0  0  0
   11.8932   -3.0870   -3.5142 C   0  0  0  0  0
   11.4501   -2.8231   -4.8088 C   0  0  0  0  0
   10.6271   -1.7220   -5.0579 C   0  0  0  0  0
    3.7919   -0.6497    4.5474 H   0  0  0  0  0
    5.0557    0.5898    4.4640 H   0  0  0  0  0
    5.2620   -0.9515    3.6064 H   0  0  0  0  0
    3.1170    1.1412    3.0033 H   0  0  0  0  0
    3.3138   -0.3950    2.1540 H   0  0  0  0  0
    5.6206    0.2930    1.4725 H   0  0  0  0  0
    5.4233    1.8329    2.2726 H   0  0  0  0  0
    2.7602    0.1205    0.0869 H   0  0  0  0  0
    4.2935   -0.2514   -0.6412 H   0  0  0  0  0
    3.8926    1.4531   -2.4352 H   0  0  0  0  0
    2.3488    1.8704   -1.7008 H   0  0  0  0  0
    3.1160   -0.8636   -2.8264 H   0  0  0  0  0
    1.9850    0.3039   -3.5322 H   0  0  0  0  0
    1.5801   -0.5068   -2.0098 H   0  0  0  0  0
    4.9360    4.2883    1.1163 H   0  0  0  0  0
    3.4615    6.1547    1.6689 H   0  0  0  0  0
    0.0360    3.5669    1.3086 H   0  0  0  0  0
    1.4834    1.7067    0.7295 H   0  0  0  0  0
    5.1663    3.1057   -0.8985 H   0  0  0  0  0
    8.0409   -0.2007   -2.7508 H   0  0  0  0  0
    8.7614    0.1336   -5.1893 H   0  0  0  0  0
   10.8241    1.4122   -5.5366 H   0  0  0  0  0
   11.0468    1.6402   -3.8102 H   0  0  0  0  0
    7.0544    4.5162   -1.2471 H   0  0  0  0  0
   11.1463    4.0908   -3.8534 H   0  0  0  0  0
    9.9835    5.0265   -4.7998 H   0  0  0  0  0
   11.1263    3.9584   -5.6204 H   0  0  0  0  0
    7.7846    2.1691   -5.8332 H   0  0  0  0  0
    9.1181    2.8234   -6.7972 H   0  0  0  0  0
    8.0294    3.9082   -5.9173 H   0  0  0  0  0
   10.4317   -0.4927   -1.8860 H   0  0  0  0  0
   11.8645   -2.4492   -1.4567 H   0  0  0  0  0
   12.5316   -3.9448   -3.3206 H   0  0  0  0  0
   11.7482   -3.4751   -5.6260 H   0  0  0  0  0
   10.2980   -1.5316   -6.0771 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  2 42  1  0  0  0
  3  4  1  0  0  0
  3 43  1  0  0  0
  3 44  1  0  0  0
  4 18  1  0  0  0
  4  8  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 45  1  0  0  0
  5 46  1  0  0  0
  6  7  1  0  0  0
  6 47  1  0  0  0
  6 48  1  0  0  0
  7 49  1  0  0  0
  7 50  1  0  0  0
  7 51  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 52  1  0  0  0
 10 11  2  0  0  0
 10 53  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 54  1  0  0  0
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 14 17  1  0  0  0
 14 16  1  0  0  0
 14 15  1  0  0  0
 18 19  1  0  0  0
 18 56  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 29  1  0  0  0
 21 22  2  0  0  0
 22 27  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
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 24 25  1  0  0  0
 24 32  1  0  0  0
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 26 30  1  0  0  0
 27 28  1  0  0  0
 28 29  2  0  0  0
 29 61  1  0  0  0
 30 62  1  0  0  0
 30 63  1  0  0  0
 30 64  1  0  0  0
 31 65  1  0  0  0
 31 66  1  0  0  0
 31 67  1  0  0  0
 32 33  2  0  0  0
 32 37  1  0  0  0
 33 34  1  0  0  0
 33 68  1  0  0  0
 34 35  2  0  0  0
 34 69  1  0  0  0
 35 36  1  0  0  0
 35 70  1  0  0  0
 36 37  2  0  0  0
 36 71  1  0  0  0
 37 72  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1689811

>  <PubChem CID>
136059341

>  <Formula>
C29H35F3N4O

>  <Molecular Weight>
512.621000

>  <IUPAC Name>
7,7-dimethyl-5-phenyl-N-[4-[4-(trifluoromethyl)phenyl]heptan-4-yl]-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide

>  <XlogP>
6.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCC(CCC)(C1=CC=C(C=C1)C(F)(F)F)NC(=O)C2=C3NC(CC(N3N=C2)(C)C)C4=CC=CC=C4

>  <Isomeric SMILES>
CCCC(CCC)(C1=CC=C(C=C1)C(F)(F)F)NC(=O)C2=C3NC(CC(N3N=C2)(C)C)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C29H35F3N4O/c1-5-16-28(17-6-2,21-12-14-22(15-13-21)29(30,31)32)35-26(37)23-19-33-36-25(23)34-24(18-27(36,3)4)20-10-8-7-9-11-20/h7-15,19,24,34H,5-6,16-18H2,1-4H3,(H,35,37)

>  <InChI Key>
CWVKUJHWONAGIR-UHFFFAOYSA-N

