
 CHEMBL3663527

 51 55  0  0  0  0  0  0  0  0999 V2000
   -1.7292   -1.5045    0.1747 C   0  0  0  0  0
   -1.2895   -0.3068   -0.6983 C   0  0  0  0  0
    0.0585    0.0903   -0.0602 C   0  0  0  0  0
    1.0997   -1.0012   -0.4411 C   0  0  0  0  0
    0.6490   -2.1859    0.4722 C   0  0  0  0  0
   -0.5815   -1.6113    1.1961 C   0  0  0  0  0
   -0.1914   -0.2214    1.3362 N   0  0  0  0  0
   -0.7378    0.7093    2.2041 C   0  0  0  0  0
   -0.9099    1.8863    1.9031 O   0  0  0  0  0
   -0.9568    0.2830    3.6111 C   0  0  0  0  0
   -2.0835    0.6890    4.3563 C   0  0  0  0  0
   -2.0920    0.3893    5.7392 C   0  0  0  0  0
   -1.0369   -0.2906    6.3508 C   0  0  0  0  0
    0.0503   -0.6828    5.5878 C   0  0  0  0  0
    0.1062   -0.3986    4.2322 C   0  0  0  0  0
    1.0722   -1.3222    6.1699 F   0  0  0  0  0
   -3.2414    1.3894    3.7760 C   0  0  0  0  0
   -3.8171    2.3466    4.5328 N   0  0  0  0  0
   -4.9239    2.9255    4.0323 C   0  0  0  0  0
   -5.4800    2.5701    2.8329 C   0  0  0  0  0
   -4.8414    1.5619    2.1525 C   0  0  0  0  0
   -3.7355    0.9359    2.6076 N   0  0  0  0  0
    2.4920   -0.6746   -0.1003 N   0  0  0  0  0
    3.1067    0.3340   -0.8533 C   0  0  0  0  0
    2.3845    1.1404   -1.6553 N   0  0  0  0  0
    3.0426    2.1762   -2.2381 C   0  0  0  0  0
    4.4039    2.4005   -2.0815 C   0  0  0  0  0
    5.1591    1.5530   -1.3293 N   0  0  0  0  0
    4.4827    0.5433   -0.7254 C   0  0  0  0  0
    5.0420    3.5859   -2.7734 C   0  0  0  0  0
    5.9377    4.2553   -1.9938 F   0  0  0  0  0
    5.7147    3.2388   -3.9075 F   0  0  0  0  0
    4.1331    4.5283   -3.1676 F   0  0  0  0  0
   -1.8646   -2.4202   -0.4110 H   0  0  0  0  0
   -2.6787   -1.2719    0.6710 H   0  0  0  0  0
   -2.0208    0.5032   -0.6057 H   0  0  0  0  0
   -1.1995   -0.5696   -1.7561 H   0  0  0  0  0
    0.3377    1.1304   -0.2333 H   0  0  0  0  0
    1.0384   -1.2878   -1.4978 H   0  0  0  0  0
    1.4252   -2.4517    1.2012 H   0  0  0  0  0
    0.4124   -3.0844   -0.1089 H   0  0  0  0  0
   -0.8581   -2.1227    2.1197 H   0  0  0  0  0
   -2.9393    0.6984    6.3522 H   0  0  0  0  0
   -1.0566   -0.5027    7.4154 H   0  0  0  0  0
    0.9977   -0.6731    3.6770 H   0  0  0  0  0
   -5.3570    3.7059    4.6507 H   0  0  0  0  0
   -6.3714    3.0516    2.4459 H   0  0  0  0  0
   -5.2097    1.2101    1.1907 H   0  0  0  0  0
    2.5844   -0.4328    0.8852 H   0  0  0  0  0
    2.4178    2.8373   -2.8289 H   0  0  0  0  0
    5.0898   -0.1228   -0.1172 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4 23  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
  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 43  1  0  0  0
 13 14  1  0  0  0
 13 44  1  0  0  0
 14 15  2  0  0  0
 14 16  1  0  0  0
 15 45  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
 19 46  1  0  0  0
 20 21  1  0  0  0
 20 47  1  0  0  0
 21 22  2  0  0  0
 21 48  1  0  0  0
 23 24  1  0  0  0
 23 49  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 26 50  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 29 51  1  0  0  0
 30 33  1  0  0  0
 30 32  1  0  0  0
 30 31  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3663527

>  <PubChem CID>
90445380

>  <Formula>
C22H18F4N6O

>  <Molecular Weight>
458.421000

>  <IUPAC Name>
(5-fluoro-2-pyrimidin-2-ylphenyl)-[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
C1CC2C(CC1N2C(=O)C3=C(C=CC(=C3)F)C4=NC=CC=N4)NC5=NC=C(N=C5)C(F)(F)F

>  <Isomeric SMILES>
C1CC2C(CC1N2C(=O)C3=C(C=CC(=C3)F)C4=NC=CC=N4)NC5=NC=C(N=C5)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C22H18F4N6O/c23-12-2-4-14(20-27-6-1-7-28-20)15(8-12)21(33)32-13-3-5-17(32)16(9-13)31-19-11-29-18(10-30-19)22(24,25)26/h1-2,4,6-8,10-11,13,16-17H,3,5,9H2,(H,30,31)

>  <InChI Key>
FIOLWNKABYNAOW-UHFFFAOYSA-N

