
 CHEMBL1689812

 78 81  0  0  0  0  0  0  0  0999 V2000
    2.2301   -1.2163   -0.2826 C   0  0  0  0  0
    3.6261   -0.6121   -0.2529 C   0  0  0  0  0
    3.5655    0.9136   -0.1544 C   0  0  0  0  0
    4.9721    1.5384   -0.1825 C   0  0  0  0  0
    5.0235    3.0909   -0.0312 C   0  0  0  0  0
    4.3085    3.7722   -1.2417 C   0  0  0  0  0
    4.4107    5.3091   -1.2671 C   0  0  0  0  0
    3.3246    5.9224   -2.1515 C   0  0  0  0  0
    3.3922    7.4408   -2.1405 C   0  0  0  0  0
    4.3751    3.4454    1.3441 C   0  0  0  0  0
    5.0952    3.2256    2.5378 C   0  0  0  0  0
    4.5736    3.5876    3.7846 C   0  0  0  0  0
    3.3020    4.1616    3.8831 C   0  0  0  0  0
    2.5552    4.3374    2.7123 C   0  0  0  0  0
    3.0809    3.9802    1.4658 C   0  0  0  0  0
    2.7302    4.5900    5.2114 C   0  0  0  0  0
    2.4017    5.9123    5.2328 F   0  0  0  0  0
    1.5892    3.9179    5.5289 F   0  0  0  0  0
    3.5794    4.4012    6.2596 F   0  0  0  0  0
    6.4234    3.5906    0.0368 N   0  0  0  0  0
    7.4684    3.6234   -0.8436 C   0  0  0  0  0
    8.3659    4.4372   -0.6175 O   0  0  0  0  0
    7.5276    2.7589   -1.9902 C   0  0  0  0  0
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    7.7446    2.0089   -4.0487 N   0  0  0  0  0
    7.9354    0.9101   -3.2905 N   0  0  0  0  0
    7.8312    1.3790   -2.0430 C   0  0  0  0  0
    7.3551    0.7443   -6.1512 C   0  0  0  0  0
    9.4863    2.0083   -5.7769 C   0  0  0  0  0
    6.8905    5.7177   -5.9001 C   0  0  0  0  0
    5.5530    5.9731   -5.5557 C   0  0  0  0  0
    4.8673    7.0597   -6.0996 C   0  0  0  0  0
    5.5047    7.8980   -7.0105 C   0  0  0  0  0
    6.8262    7.6500   -7.3768 C   0  0  0  0  0
    7.5157    6.5671   -6.8261 C   0  0  0  0  0
    2.2886   -2.3079   -0.3311 H   0  0  0  0  0
    1.6714   -0.8670   -1.1571 H   0  0  0  0  0
    1.6649   -0.9453    0.6151 H   0  0  0  0  0
    4.1668   -0.9099   -1.1584 H   0  0  0  0  0
    4.1758   -1.0173    0.6045 H   0  0  0  0  0
    3.0418    1.1795    0.7693 H   0  0  0  0  0
    2.9710    1.2976   -0.9904 H   0  0  0  0  0
    5.4188    1.2491   -1.1361 H   0  0  0  0  0
    5.5868    1.0700    0.5979 H   0  0  0  0  0
    3.2536    3.4786   -1.2723 H   0  0  0  0  0
    4.7314    3.3954   -2.1812 H   0  0  0  0  0
    5.3972    5.6054   -1.6429 H   0  0  0  0  0
    4.3225    5.7288   -0.2599 H   0  0  0  0  0
    2.3352    5.6105   -1.7967 H   0  0  0  0  0
    3.4271    5.5573   -3.1780 H   0  0  0  0  0
    3.2130    7.8304   -1.1328 H   0  0  0  0  0
    2.6298    7.8589   -2.8049 H   0  0  0  0  0
    4.3714    7.7951   -2.4769 H   0  0  0  0  0
    6.0894    2.7802    2.5062 H   0  0  0  0  0
    5.1749    3.4252    4.6784 H   0  0  0  0  0
    1.5547    4.7660    2.7632 H   0  0  0  0  0
    2.4487    4.1424    0.5972 H   0  0  0  0  0
    6.5592    4.3435    0.7010 H   0  0  0  0  0
    7.4291    5.1974   -3.3590 H   0  0  0  0  0
    8.7161    4.7306   -5.3982 H   0  0  0  0  0
    7.5829    3.3598   -7.1694 H   0  0  0  0  0
    6.2036    3.1057   -6.1108 H   0  0  0  0  0
    7.9977    0.7007   -1.2160 H   0  0  0  0  0
    6.2856    0.6628   -5.9262 H   0  0  0  0  0
    7.8360   -0.1740   -5.7949 H   0  0  0  0  0
    7.4696    0.7727   -7.2410 H   0  0  0  0  0
    9.9902    2.8424   -5.2765 H   0  0  0  0  0
    9.6918    2.0866   -6.8503 H   0  0  0  0  0
    9.9618    1.0894   -5.4140 H   0  0  0  0  0
    5.0405    5.3175   -4.8553 H   0  0  0  0  0
    3.8360    7.2487   -5.8133 H   0  0  0  0  0
    4.9706    8.7429   -7.4373 H   0  0  0  0  0
    7.3205    8.3013   -8.0932 H   0  0  0  0  0
    8.5458    6.3914   -7.1286 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1689812

>  <PubChem CID>
136059342

>  <Formula>
C31H39F3N4O

>  <Molecular Weight>
540.675000

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

>  <XlogP>
7.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

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

>  <Isomeric SMILES>
CCCCC(CCCC)(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/C31H39F3N4O/c1-5-7-18-30(19-8-6-2,23-14-16-24(17-15-23)31(32,33)34)37-28(39)25-21-35-38-27(25)36-26(20-29(38,3)4)22-12-10-9-11-13-22/h9-17,21,26,36H,5-8,18-20H2,1-4H3,(H,37,39)

>  <InChI Key>
CRQGMSQDGIMFTR-UHFFFAOYSA-N

