
 CHEMBL3727493

 67 71  0  0  0  0  0  0  0  0999 V2000
    5.1528    3.3893    3.1595 C   0  0  0  0  0
    4.0936    2.3483    3.3837 C   0  0  0  0  0
    3.1742    1.9150    2.4016 C   0  0  0  0  0
    2.3099    0.8432    2.7193 C   0  0  0  0  0
    2.3233    0.2306    3.9727 C   0  0  0  0  0
    3.2200    0.6733    4.9265 C   0  0  0  0  0
    4.0937    1.7159    4.6464 C   0  0  0  0  0
    3.2693    0.0736    6.1232 F   0  0  0  0  0
    3.2093    2.2548    1.0125 N   0  0  0  0  0
    3.4675    3.5194    0.4676 C   0  0  0  0  0
    2.6249    4.5800    0.3742 C   0  0  0  0  0
    3.1506    5.7255   -0.4339 C   0  0  0  0  0
    4.3695    5.9109   -0.8319 N   0  0  0  0  0
    5.2308    4.8898   -0.5645 C   0  0  0  0  0
    6.5994    4.7600   -0.5870 C   0  0  0  0  0
    6.8635    3.4049   -0.3701 C   0  0  0  0  0
    5.7484    2.7080   -0.1362 N   0  0  0  0  0
    4.7696    3.6636   -0.0814 N   0  0  0  0  0
    7.7814    5.9603   -0.7846 S   0  0  0  0  0
    8.4423    6.0131    0.4995 O   0  0  0  0  0
    8.4839    5.5840   -1.9915 O   0  0  0  0  0
    7.0806    7.4576   -1.0333 N   0  0  0  0  0
    6.5470    7.7328   -2.4038 C   0  0  0  0  0
    5.6220    8.9531   -2.4551 C   0  0  0  0  0
    5.6798    9.5413   -3.6732 F   0  0  0  0  0
    4.3315    8.6341   -2.2197 F   0  0  0  0  0
    5.9906    9.8876   -1.5457 F   0  0  0  0  0
    1.2092    4.5899    0.8426 C   0  0  0  0  0
    0.5164    3.5802    0.7213 O   0  0  0  0  0
    0.6754    5.8045    1.3195 N   0  0  0  0  0
    1.4954    6.8361    1.9701 C   0  0  0  0  0
    0.7876    8.1896    2.0010 C   0  0  0  0  0
   -0.5397    8.0882    2.7760 C   0  0  0  0  0
   -1.4037    7.0736    2.0022 C   0  0  0  0  0
   -0.7138    5.7211    1.7837 C   0  0  0  0  0
   -0.3133    7.8193    4.2653 C   0  0  0  0  0
    0.5961    8.6237    4.9830 C   0  0  0  0  0
    0.9073    8.3530    6.3172 C   0  0  0  0  0
    0.2876    7.2939    6.9605 C   0  0  0  0  0
   -0.6564    6.5208    6.3017 C   0  0  0  0  0
   -0.9663    6.7916    4.9654 C   0  0  0  0  0
    0.5984    7.0191    8.2336 F   0  0  0  0  0
    5.9137    3.0114    2.4744 H   0  0  0  0  0
    5.6736    3.6399    4.0913 H   0  0  0  0  0
    4.7190    4.3210    2.7896 H   0  0  0  0  0
    1.6256    0.4694    1.9587 H   0  0  0  0  0
    1.6614   -0.5993    4.1945 H   0  0  0  0  0
    4.8035    2.0067    5.4172 H   0  0  0  0  0
    3.9078    1.6021    0.6223 H   0  0  0  0  0
    2.4044    6.4897   -0.7098 H   0  0  0  0  0
    7.8189    2.8941   -0.3542 H   0  0  0  0  0
    7.6547    8.2081   -0.6448 H   0  0  0  0  0
    6.0079    6.8641   -2.7943 H   0  0  0  0  0
    7.4048    7.9218   -3.0586 H   0  0  0  0  0
    2.4535    6.9689    1.4714 H   0  0  0  0  0
    1.7322    6.4789    2.9781 H   0  0  0  0  0
    1.4536    8.9493    2.4218 H   0  0  0  0  0
    0.5785    8.5146    0.9719 H   0  0  0  0  0
   -1.0512    9.0595    2.7206 H   0  0  0  0  0
   -2.3778    6.9282    2.4830 H   0  0  0  0  0
   -1.6247    7.5025    1.0142 H   0  0  0  0  0
   -0.7069    5.1325    2.7070 H   0  0  0  0  0
   -1.3005    5.1502    1.0533 H   0  0  0  0  0
    1.0888    9.4689    4.5070 H   0  0  0  0  0
    1.6318    8.9583    6.8523 H   0  0  0  0  0
   -1.1422    5.7046    6.8269 H   0  0  0  0  0
   -1.7164    6.1651    4.4921 H   0  0  0  0  0
  1  2  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3  9  1  0  0  0
  4  5  2  0  0  0
  4 46  1  0  0  0
  5  6  1  0  0  0
  5 47  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 48  1  0  0  0
  9 10  1  0  0  0
  9 49  1  0  0  0
 10 11  2  0  0  0
 10 18  1  0  0  0
 11 12  1  0  0  0
 11 28  1  0  0  0
 12 13  2  0  0  0
 12 50  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 15 19  1  0  0  0
 16 17  2  0  0  0
 16 51  1  0  0  0
 17 18  1  0  0  0
 19 22  1  0  0  0
 19 21  2  0  0  0
 19 20  2  0  0  0
 22 23  1  0  0  0
 22 52  1  0  0  0
 23 24  1  0  0  0
 23 53  1  0  0  0
 23 54  1  0  0  0
 24 27  1  0  0  0
 24 26  1  0  0  0
 24 25  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 35  1  0  0  0
 30 31  1  0  0  0
 31 32  1  0  0  0
 31 55  1  0  0  0
 31 56  1  0  0  0
 32 33  1  0  0  0
 32 57  1  0  0  0
 32 58  1  0  0  0
 33 34  1  0  0  0
 33 36  1  0  0  0
 33 59  1  0  0  0
 34 35  1  0  0  0
 34 60  1  0  0  0
 34 61  1  0  0  0
 35 62  1  0  0  0
 35 63  1  0  0  0
 36 37  2  0  0  0
 36 41  1  0  0  0
 37 38  1  0  0  0
 37 64  1  0  0  0
 38 39  2  0  0  0
 38 65  1  0  0  0
 39 40  1  0  0  0
 39 42  1  0  0  0
 40 41  2  0  0  0
 40 66  1  0  0  0
 41 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3727493

>  <PubChem CID>
53379326

>  <Formula>
C27H25F5N6O3S

>  <Molecular Weight>
608.588000

>  <IUPAC Name>
7-(4-fluoro-2-methylanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-3-sulfonamide

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CC1=C(C=CC(=C1)F)NC2=C(C=NC3=C(C=NN32)S(=O)(=O)NCC(F)(F)F)C(=O)N4CCC(CC4)C5=CC=C(C=C5)F

>  <Isomeric SMILES>
CC1=C(C=CC(=C1)F)NC2=C(C=NC3=C(C=NN32)S(=O)(=O)NCC(F)(F)F)C(=O)N4CCC(CC4)C5=CC=C(C=C5)F

>  <InChI Std. ID>
InChI=1S/C27H25F5N6O3S/c1-16-12-20(29)6-7-22(16)36-24-21(26(39)37-10-8-18(9-11-37)17-2-4-19(28)5-3-17)13-33-25-23(14-34-38(24)25)42(40,41)35-15-27(30,31)32/h2-7,12-14,18,35-36H,8-11,15H2,1H3

>  <InChI Key>
QURQYSNPKJFMGS-UHFFFAOYSA-N

