
 CHEMBL3704932

 56 59  0  0  0  0  0  0  0  0999 V2000
    2.1697    2.6472   -2.1702 C   0  0  0  0  0
    2.4374    1.1748   -1.8112 C   0  0  0  0  0
    1.6357    0.1582   -2.6900 C   0  0  0  0  0
    2.2461    0.0854   -4.1030 C   0  0  0  0  0
    3.7447   -0.2055   -4.0441 C   0  0  0  0  0
    4.4862    0.8090   -3.1833 C   0  0  0  0  0
    3.8869    0.9046   -1.8513 N   0  0  0  0  0
    4.5992    0.9810   -0.6517 C   0  0  0  0  0
    4.0732    1.2127    0.4362 O   0  0  0  0  0
    6.0777    0.9148   -0.6730 C   0  0  0  0  0
    6.8256   -0.2582   -0.9238 C   0  0  0  0  0
    8.2371   -0.1117   -0.9229 C   0  0  0  0  0
    8.8627    1.1103   -0.6558 C   0  0  0  0  0
    8.0892    2.2230   -0.3761 C   0  0  0  0  0
    6.7075    2.1397   -0.3814 C   0  0  0  0  0
    8.6833    3.3911   -0.1019 F   0  0  0  0  0
    6.2387   -1.5932   -1.1746 C   0  0  0  0  0
    4.9352   -1.7954   -0.9293 N   0  0  0  0  0
    4.4475   -3.0266   -1.1750 C   0  0  0  0  0
    5.2112   -4.0643   -1.6471 C   0  0  0  0  0
    6.5332   -3.7681   -1.8633 C   0  0  0  0  0
    7.0666   -2.5513   -1.6438 N   0  0  0  0  0
    0.2134    0.5521   -2.7322 N   0  0  0  0  0
   -0.7236   -0.3423   -3.2639 C   0  0  0  0  0
   -0.3438   -1.5341   -3.7387 N   0  0  0  0  0
   -1.2826   -2.3211   -4.3197 C   0  0  0  0  0
   -2.5870   -1.9701   -4.4329 N   0  0  0  0  0
   -2.9457   -0.7699   -3.9436 C   0  0  0  0  0
   -2.0377    0.0781   -3.3446 C   0  0  0  0  0
   -4.3806   -0.3611   -4.0892 C   0  0  0  0  0
   -0.8365   -3.6544   -4.9281 C   0  0  0  0  0
   -1.5990   -4.7163   -4.5252 F   0  0  0  0  0
   -0.8893   -3.6633   -6.2951 F   0  0  0  0  0
    0.4507   -4.0036   -4.6169 F   0  0  0  0  0
    2.7983    3.3131   -1.5690 H   0  0  0  0  0
    1.1271    2.9203   -1.9804 H   0  0  0  0  0
    2.3839    2.8593   -3.2223 H   0  0  0  0  0
    2.0849    1.0441   -0.7800 H   0  0  0  0  0
    1.7298   -0.8263   -2.2099 H   0  0  0  0  0
    1.7740   -0.7022   -4.6981 H   0  0  0  0  0
    2.0697    1.0217   -4.6454 H   0  0  0  0  0
    3.8960   -1.2123   -3.6368 H   0  0  0  0  0
    4.1612   -0.2066   -5.0576 H   0  0  0  0  0
    5.5427    0.5417   -3.1377 H   0  0  0  0  0
    4.4394    1.8038   -3.6408 H   0  0  0  0  0
    8.8728   -0.9752   -1.1232 H   0  0  0  0  0
    9.9455    1.1899   -0.6539 H   0  0  0  0  0
    6.1193    3.0244   -0.1517 H   0  0  0  0  0
    3.3870   -3.1523   -0.9757 H   0  0  0  0  0
    4.8002   -5.0461   -1.8343 H   0  0  0  0  0
    7.2261   -4.5198   -2.2297 H   0  0  0  0  0
   -0.1157    0.8528   -1.8164 H   0  0  0  0  0
   -2.3364    1.0533   -2.9804 H   0  0  0  0  0
   -4.8378   -0.2262   -3.1042 H   0  0  0  0  0
   -4.9504   -1.1234   -4.6302 H   0  0  0  0  0
   -4.4521    0.5764   -4.6501 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  5 43  1  0  0  0
  6  7  1  0  0  0
  6 44  1  0  0  0
  6 45  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 46  1  0  0  0
 13 14  1  0  0  0
 13 47  1  0  0  0
 14 15  2  0  0  0
 14 16  1  0  0  0
 15 48  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
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 20 21  1  0  0  0
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 21 22  2  0  0  0
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 23 24  1  0  0  0
 23 52  1  0  0  0
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 24 25  2  0  0  0
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 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
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 29 53  1  0  0  0
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 31 34  1  0  0  0
 31 33  1  0  0  0
 31 32  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3704932

>  <PubChem CID>
90442577

>  <Formula>
C23H22F4N6O

>  <Molecular Weight>
474.464000

>  <IUPAC Name>
(5-fluoro-2-pyrimidin-2-ylphenyl)-[(2S,3R)-2-methyl-3-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]methanone

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC1C(CCCN1C(=O)C2=C(C=CC(=C2)F)C3=NC=CC=N3)NC4=NC(=NC(=C4)C)C(F)(F)F

>  <Isomeric SMILES>
C[C@H]1[C@@H](CCCN1C(=O)C2=C(C=CC(=C2)F)C3=NC=CC=N3)NC4=NC(=NC(=C4)C)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C23H22F4N6O/c1-13-11-19(32-22(30-13)23(25,26)27)31-18-5-3-10-33(14(18)2)21(34)17-12-15(24)6-7-16(17)20-28-8-4-9-29-20/h4,6-9,11-12,14,18H,3,5,10H2,1-2H3,(H,30,31,32)/t14-,18+/m0/s1

>  <InChI Key>
AFOWXNVTENGQBP-KBXCAEBGSA-N

