
 CHEMBL3910747

 52 55  0  0  0  0  0  0  0  0999 V2000
    0.0128    0.0917   -0.1888 C   0  0  0  0  0
    1.0870    1.0672    0.3167 C   0  0  0  0  0
    0.9701    1.3294    1.8382 C   0  0  0  0  0
    2.0005    0.4262    2.4955 C   0  0  0  0  0
    3.1686    0.5015    1.5354 C   0  0  0  0  0
    2.5078    0.3868    0.1594 C   0  0  0  0  0
    3.3464    0.9914   -0.8638 N   0  0  0  0  0
    3.6411    0.4196   -2.0848 C   0  0  0  0  0
    3.2626   -0.6990   -2.4023 O   0  0  0  0  0
    4.5215    1.3002   -2.9491 C   0  0  0  0  0
    4.7323    1.0918   -4.3122 C   0  0  0  0  0
    5.6985    1.9243   -4.9164 C   0  0  0  0  0
    6.3674    2.9067   -4.1901 C   0  0  0  0  0
    6.0489    3.0595   -2.8573 C   0  0  0  0  0
    5.1427    2.2929   -2.2221 N   0  0  0  0  0
    4.0050    0.1257   -5.1310 C   0  0  0  0  0
    2.6624    0.0958   -5.0314 N   0  0  0  0  0
    2.0254   -0.7715   -5.8413 C   0  0  0  0  0
    2.6620   -1.5394   -6.7874 C   0  0  0  0  0
    4.0254   -1.3787   -6.8602 C   0  0  0  0  0
    4.7185   -0.5540   -6.0545 N   0  0  0  0  0
    1.0541    2.3198   -0.4756 N   0  0  0  0  0
   -0.0187    3.2049   -0.3805 C   0  0  0  0  0
   -0.9382    3.0809    0.5983 N   0  0  0  0  0
   -1.8708    4.0611    0.7069 C   0  0  0  0  0
   -1.9235    5.1603   -0.1341 C   0  0  0  0  0
   -1.0163    5.2961   -1.1430 N   0  0  0  0  0
   -0.0777    4.3158   -1.2260 C   0  0  0  0  0
   -2.9862    6.2126    0.0855 C   0  0  0  0  0
   -2.4769    7.4666    0.2571 F   0  0  0  0  0
   -3.8723    6.3045   -0.9474 F   0  0  0  0  0
   -3.7516    5.9826    1.1956 F   0  0  0  0  0
    0.0493   -0.8565    0.3597 H   0  0  0  0  0
    0.1543   -0.1298   -1.2526 H   0  0  0  0  0
   -0.9981    0.4951   -0.0708 H   0  0  0  0  0
   -0.0325    1.1296    2.2300 H   0  0  0  0  0
    1.2199    2.3705    2.0794 H   0  0  0  0  0
    2.2638    0.7651    3.5009 H   0  0  0  0  0
    1.6216   -0.6005    2.5656 H   0  0  0  0  0
    3.6884    1.4614    1.6480 H   0  0  0  0  0
    3.8996   -0.2939    1.7076 H   0  0  0  0  0
    2.3858   -0.6786   -0.0719 H   0  0  0  0  0
    3.7148    1.9268   -0.7051 H   0  0  0  0  0
    5.9246    1.8069   -5.9752 H   0  0  0  0  0
    7.1113    3.5404   -4.6615 H   0  0  0  0  0
    6.5338    3.8164   -2.2463 H   0  0  0  0  0
    0.9493   -0.8305   -5.7012 H   0  0  0  0  0
    2.1266   -2.2205   -7.4318 H   0  0  0  0  0
    4.6177   -1.9246   -7.5870 H   0  0  0  0  0
    1.2758    2.1146   -1.4482 H   0  0  0  0  0
   -2.5759    3.9258    1.5226 H   0  0  0  0  0
    0.6636    4.4578   -2.0068 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  6  1  0  0  0
  2  3  1  0  0  0
  2 22  1  0  0  0
  3  4  1  0  0  0
  3 36  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
  7  8  1  0  0  0
  7 43  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 16  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 46  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 47  1  0  0  0
 19 20  1  0  0  0
 19 48  1  0  0  0
 20 21  2  0  0  0
 20 49  1  0  0  0
 22 23  1  0  0  0
 22 50  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 51  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 28 52  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>
CHEMBL3910747

>  <PubChem CID>
118308050

>  <Formula>
C21H20F3N7O

>  <Molecular Weight>
443.434000

>  <IUPAC Name>
N-[(1S,2S)-2-methyl-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-3-pyrimidin-2-ylpyridine-2-carboxamide

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC1(CCCC1NC(=O)C2=C(C=CC=N2)C3=NC=CC=N3)NC4=NC=C(N=C4)C(F)(F)F

>  <Isomeric SMILES>
C[C@@]1(CCC[C@@H]1NC(=O)C2=C(C=CC=N2)C3=NC=CC=N3)NC4=NC=C(N=C4)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C21H20F3N7O/c1-20(31-16-12-28-15(11-29-16)21(22,23)24)7-2-6-14(20)30-19(32)17-13(5-3-8-25-17)18-26-9-4-10-27-18/h3-5,8-12,14H,2,6-7H2,1H3,(H,29,31)(H,30,32)/t14-,20-/m0/s1

>  <InChI Key>
AJQQNAKJDAXLKA-XOBRGWDASA-N

