
 CHEMBL1688888

 41 43  0  0  0  0  0  0  0  0999 V2000
    8.5187    0.6721    0.5375 C   0  0  0  0  0
    7.1435    0.3242    0.1033 C   0  0  0  0  0
    6.8137   -0.9542   -0.1282 N   0  0  0  0  0
    5.5225   -0.8897   -0.5242 N   0  0  0  0  0
    5.0140    0.3804   -0.5351 C   0  0  0  0  0
    3.7665    0.7556   -0.8857 N   0  0  0  0  0
    3.5869    2.0991   -0.8374 C   0  0  0  0  0
    4.5446    3.0358   -0.4513 C   0  0  0  0  0
    5.8224    2.5920   -0.0864 C   0  0  0  0  0
    6.0563    1.2065   -0.1353 C   0  0  0  0  0
    4.1857    4.4699   -0.5177 C   0  0  0  0  0
    3.3245    4.8469   -1.3082 O   0  0  0  0  0
    4.8420    5.3174    0.3568 N   0  0  0  0  0
    4.8030    6.6974    0.4060 C   0  0  0  0  0
    5.4741    7.2602    1.2653 O   0  0  0  0  0
    4.0207    7.2941   -0.5479 N   0  0  0  0  0
    3.8067    8.6651   -0.7747 C   0  0  0  0  0
    4.3648    9.6829    0.0050 C   0  0  0  0  0
    4.1019   11.0348   -0.2823 C   0  0  0  0  0
    3.2808   11.3456   -1.3620 C   0  0  0  0  0
    2.7201   10.3469   -2.1489 C   0  0  0  0  0
    2.9809    9.0084   -1.8533 C   0  0  0  0  0
    3.0170   12.6248   -1.6584 F   0  0  0  0  0
    4.6749   12.1478    0.5406 C   0  0  0  0  0
    5.4622   12.9909   -0.1834 F   0  0  0  0  0
    3.7174   12.9249    1.1191 F   0  0  0  0  0
    5.4584   11.7124    1.5685 F   0  0  0  0  0
    4.8400   -2.0972   -0.9153 C   0  0  0  0  0
    9.0943   -0.2198    0.8060 H   0  0  0  0  0
    8.4906    1.3301    1.4117 H   0  0  0  0  0
    9.0495    1.1899   -0.2678 H   0  0  0  0  0
    2.5901    2.4202   -1.1390 H   0  0  0  0  0
    6.6261    3.2692    0.1768 H   0  0  0  0  0
    5.4454    4.9390    1.0721 H   0  0  0  0  0
    3.5274    6.6458   -1.1609 H   0  0  0  0  0
    5.0070    9.4516    0.8515 H   0  0  0  0  0
    2.0834   10.6156   -2.9864 H   0  0  0  0  0
    2.5346    8.2380   -2.4786 H   0  0  0  0  0
    3.8441   -1.8591   -1.2956 H   0  0  0  0  0
    4.7601   -2.7460   -0.0399 H   0  0  0  0  0
    5.4249   -2.5842   -1.7001 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  2  0  0  0
  2 10  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 32  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 33  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 34  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 35  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 36  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 37  1  0  0  0
 22 38  1  0  0  0
 24 27  1  0  0  0
 24 26  1  0  0  0
 24 25  1  0  0  0
 28 39  1  0  0  0
 28 40  1  0  0  0
 28 41  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1688888

>  <PubChem CID>
10272003

>  <Formula>
C17H13F4N5O2

>  <Molecular Weight>
395.318000

>  <IUPAC Name>
N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=NN(C2=NC=C(C=C12)C(=O)NC(=O)NC3=CC(=C(C=C3)F)C(F)(F)F)C

>  <Isomeric SMILES>
CC1=NN(C2=NC=C(C=C12)C(=O)NC(=O)NC3=CC(=C(C=C3)F)C(F)(F)F)C

>  <InChI Std. ID>
InChI=1S/C17H13F4N5O2/c1-8-11-5-9(7-22-14(11)26(2)25-8)15(27)24-16(28)23-10-3-4-13(18)12(6-10)17(19,20)21/h3-7H,1-2H3,(H2,23,24,27,28)

>  <InChI Key>
WOMTXGGBILJJNX-UHFFFAOYSA-N

