
 CHEMBL3905361

 53 56  0  0  0  0  0  0  0  0999 V2000
    0.9488    1.3225   -1.3945 C   0  0  0  0  0
    1.9788    0.2185   -1.1033 C   0  0  0  0  0
    1.9693   -0.9499   -2.1400 C   0  0  0  0  0
    2.4486   -0.4541   -3.5178 C   0  0  0  0  0
    3.8148    0.2388   -3.4097 C   0  0  0  0  0
    3.8374    1.3198   -2.3233 C   0  0  0  0  0
    3.3590    0.7670   -1.0540 N   0  0  0  0  0
    4.3471    0.3566   -0.1264 C   0  0  0  0  0
    5.5323    0.6762   -0.2425 O   0  0  0  0  0
    4.0019   -0.6152    0.9682 C   0  0  0  0  0
    4.5132   -0.5563    2.2576 C   0  0  0  0  0
    4.3228   -1.6709    3.0972 C   0  0  0  0  0
    3.5974   -2.7786    2.6519 C   0  0  0  0  0
    3.1376   -2.7530    1.3485 C   0  0  0  0  0
    3.3350   -1.7191    0.5085 N   0  0  0  0  0
    3.3666   -3.9678    3.5266 C   0  0  0  0  0
    5.1790    0.5758    2.7731 N   0  0  0  0  0
    5.9229    0.4911    3.9193 N   0  0  0  0  0
    6.3376    1.7482    4.0827 C   0  0  0  0  0
    5.7679    2.5636    3.1052 C   0  0  0  0  0
    4.9863    1.8357    2.3041 N   0  0  0  0  0
    0.6639   -1.6032   -2.2783 N   0  0  0  0  0
    0.5602   -2.9489   -1.9531 C   0  0  0  0  0
   -0.5716   -3.3091   -1.3153 N   0  0  0  0  0
   -0.7282   -4.6318   -1.0409 C   0  0  0  0  0
    0.2119   -5.5979   -1.3714 C   0  0  0  0  0
    1.3643   -5.2436   -2.0047 N   0  0  0  0  0
    1.4983   -3.9228   -2.2978 C   0  0  0  0  0
   -0.0466   -7.0461   -1.0183 C   0  0  0  0  0
    0.0195   -7.8848   -2.0909 F   0  0  0  0  0
    0.8380   -7.5342   -0.1015 F   0  0  0  0  0
   -1.2816   -7.2558   -0.4715 F   0  0  0  0  0
    1.0858    2.1626   -0.7045 H   0  0  0  0  0
   -0.0722    0.9515   -1.2607 H   0  0  0  0  0
    1.0214    1.7204   -2.4103 H   0  0  0  0  0
    1.7024   -0.1639   -0.1174 H   0  0  0  0  0
    2.7215   -1.6760   -1.8149 H   0  0  0  0  0
    2.5290   -1.3012   -4.2106 H   0  0  0  0  0
    1.7163    0.2310   -3.9603 H   0  0  0  0  0
    4.5733   -0.5196   -3.1754 H   0  0  0  0  0
    4.0862    0.6745   -4.3774 H   0  0  0  0  0
    4.8517    1.7194   -2.2243 H   0  0  0  0  0
    3.1965    2.1611   -2.6053 H   0  0  0  0  0
    4.7118   -1.6686    4.1152 H   0  0  0  0  0
    2.5876   -3.5884    0.9220 H   0  0  0  0  0
    2.4873   -4.5321    3.1957 H   0  0  0  0  0
    3.1819   -3.6574    4.5597 H   0  0  0  0  0
    4.2370   -4.6295    3.5006 H   0  0  0  0  0
    7.0046    1.9995    4.8958 H   0  0  0  0  0
    5.8677    3.6283    2.9472 H   0  0  0  0  0
   -0.1174   -1.1370   -1.8239 H   0  0  0  0  0
   -1.6590   -4.8851   -0.5410 H   0  0  0  0  0
    2.4024   -3.6701   -2.8406 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
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 10 11  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3905361

>  <PubChem CID>
86271773

>  <Formula>
C20H21F3N8O

>  <Molecular Weight>
446.438000

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

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC1C(CCCN1C(=O)C2=C(C=C(C=N2)C)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=C(C=N2)C)N3N=CC=N3)NC4=NC=C(N=C4)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C20H21F3N8O/c1-12-8-15(31-27-5-6-28-31)18(26-9-12)19(32)30-7-3-4-14(13(30)2)29-17-11-24-16(10-25-17)20(21,22)23/h5-6,8-11,13-14H,3-4,7H2,1-2H3,(H,25,29)/t13-,14+/m0/s1

>  <InChI Key>
AXADKMWRPJJTBF-UONOGXRCSA-N

