
 CHEMBL3669039

 51 54  0  0  0  0  0  0  0  0999 V2000
    6.8162   -0.1470   -3.3420 C   0  0  0  0  0
    5.3984   -0.6095   -2.9785 C   0  0  0  0  0
    4.7165   -1.4707   -4.0931 C   0  0  0  0  0
    5.3518   -2.8834   -4.1399 C   0  0  0  0  0
    5.4119   -3.5528   -2.7665 C   0  0  0  0  0
    6.0662   -2.6512   -1.7205 C   0  0  0  0  0
    5.3915   -1.3538   -1.6904 N   0  0  0  0  0
    4.6692   -0.8163   -0.6153 C   0  0  0  0  0
    4.0679    0.2543   -0.6665 O   0  0  0  0  0
    4.4812   -1.5955    0.6359 C   0  0  0  0  0
    4.6687   -1.0513    1.9216 C   0  0  0  0  0
    4.2235   -1.7709    3.0541 C   0  0  0  0  0
    3.6256   -3.0222    2.9132 C   0  0  0  0  0
    3.4312   -3.5396    1.6434 C   0  0  0  0  0
    3.8192   -2.8300    0.5139 C   0  0  0  0  0
    2.8310   -4.7274    1.4980 F   0  0  0  0  0
    5.2864    0.2083    2.1435 N   0  0  0  0  0
    5.1422    0.8601    3.3392 N   0  0  0  0  0
    5.8439    1.9760    3.1394 C   0  0  0  0  0
    6.4714    1.9221    1.8950 C   0  0  0  0  0
    6.1678    0.7770    1.2797 N   0  0  0  0  0
    4.8173   -0.9150   -5.4586 N   0  0  0  0  0
    4.1480    0.2866   -5.7276 C   0  0  0  0  0
    3.5335    0.9702   -4.7478 N   0  0  0  0  0
    3.0202    2.1875   -5.0606 C   0  0  0  0  0
    3.0833    2.7338   -6.3334 C   0  0  0  0  0
    3.6677    2.0389   -7.3505 N   0  0  0  0  0
    4.1978    0.8343   -7.0125 C   0  0  0  0  0
    2.5128    4.1125   -6.5803 C   0  0  0  0  0
    3.4195    4.9812   -7.1135 F   0  0  0  0  0
    1.4505    4.1064   -7.4355 F   0  0  0  0  0
    2.0574    4.7219   -5.4445 F   0  0  0  0  0
    7.2787    0.3725   -2.4958 H   0  0  0  0  0
    6.7969    0.5478   -4.1875 H   0  0  0  0  0
    7.4712   -0.9795   -3.6151 H   0  0  0  0  0
    4.8163    0.3041   -2.8369 H   0  0  0  0  0
    3.6565   -1.6037   -3.8330 H   0  0  0  0  0
    4.7787   -3.5224   -4.8244 H   0  0  0  0  0
    6.3649   -2.8275   -4.5588 H   0  0  0  0  0
    4.3905   -3.8046   -2.4601 H   0  0  0  0  0
    5.9634   -4.4969   -2.8410 H   0  0  0  0  0
    6.0658   -3.1355   -0.7427 H   0  0  0  0  0
    7.1188   -2.4836   -1.9720 H   0  0  0  0  0
    4.3528   -1.3686    4.0587 H   0  0  0  0  0
    3.2969   -3.5823    3.7829 H   0  0  0  0  0
    3.5588   -3.2333   -0.4584 H   0  0  0  0  0
    5.8714    2.7429    3.9008 H   0  0  0  0  0
    7.1285    2.6369    1.4210 H   0  0  0  0  0
    4.5419   -1.5985   -6.1601 H   0  0  0  0  0
    2.5648    2.7147   -4.2266 H   0  0  0  0  0
    4.6995    0.3119   -7.8206 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 22  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  6 43  1  0  0  0
  7  8  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 17  1  0  0  0
 12 13  2  0  0  0
 12 44  1  0  0  0
 13 14  1  0  0  0
 13 45  1  0  0  0
 14 15  2  0  0  0
 14 16  1  0  0  0
 15 46  1  0  0  0
 17 18  1  0  0  0
 17 21  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 47  1  0  0  0
 20 21  2  0  0  0
 20 48  1  0  0  0
 22 23  1  0  0  0
 22 49  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 25 50  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 28 51  1  0  0  0
 29 32  1  0  0  0
 29 31  1  0  0  0
 29 30  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3669039

>  <PubChem CID>
86271959

>  <Formula>
C20H19F4N7O

>  <Molecular Weight>
449.414000

>  <IUPAC Name>
[5-fluoro-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC1C(CCCN1C(=O)C2=C(C=CC(=C2)F)N3N=CC=N3)NC4=NC=C(N=C4)C(F)(F)F

>  <Isomeric SMILES>
C[C@H]1[C@@H](CCCN1C(=O)C2=C(C=CC(=C2)F)N3N=CC=N3)NC4=NC=C(N=C4)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C20H19F4N7O/c1-12-15(29-18-11-25-17(10-26-18)20(22,23)24)3-2-8-30(12)19(32)14-9-13(21)4-5-16(14)31-27-6-7-28-31/h4-7,9-12,15H,2-3,8H2,1H3,(H,26,29)/t12-,15+/m0/s1

>  <InChI Key>
FSJKTNCHWPGSBK-SWLSCSKDSA-N

