
 CHEMBL541511

 51 53  0  0  0  0  0  0  0  0999 V2000
    1.1273    0.4367   -0.0187 C   0  0  0  0  0
    2.6072    0.3102    0.0313 C   0  0  0  0  0
    3.5507    1.3310    0.0164 C   0  0  0  0  0
    4.7738    0.6966    0.1047 N   0  0  0  0  0
    4.6809   -0.6479    0.0783 N   0  0  0  0  0
    3.3648   -0.8929    0.0677 C   0  0  0  0  0
    2.8598   -2.3076    0.0596 C   0  0  0  0  0
    2.5817   -2.6840   -1.3312 N   0  0  0  0  0
    2.0732   -4.0436   -1.4551 C   0  0  0  0  0
    0.6617   -4.2251   -0.8979 C   0  0  0  0  0
    0.1693   -5.5070   -1.5588 C   0  0  0  0  0
    0.9270   -5.6031   -2.8799 C   0  0  0  0  0
    1.8834   -4.4196   -2.9255 C   0  0  0  0  0
    1.6538   -6.7540   -2.8731 F   0  0  0  0  0
    6.0965    1.3043    0.2629 C   0  0  0  0  0
    6.8955    0.6516    1.3956 C   0  0  0  0  0
    6.8850    1.2652   -1.0453 C   0  0  0  0  0
    3.3510    2.7750   -0.0700 C   0  0  0  0  0
    2.6018    3.4589    0.8876 C   0  0  0  0  0
    2.4157    4.8297    0.7551 C   0  0  0  0  0
    2.9915    5.5041   -0.3171 C   0  0  0  0  0
    3.7083    4.8610   -1.2740 N   0  0  0  0  0
    3.8566    3.5209   -1.1337 C   0  0  0  0  0
    2.7863    6.9770   -0.4905 C   0  0  0  0  0
    1.6834    5.4865    1.6657 F   0  0  0  0  0
    0.6483   -0.5058   -0.3002 H   0  0  0  0  0
    0.8235    1.1915   -0.7504 H   0  0  0  0  0
    0.7412    0.7302    0.9630 H   0  0  0  0  0
    1.9568   -2.3657    0.6769 H   0  0  0  0  0
    3.6100   -2.9763    0.4989 H   0  0  0  0  0
    3.4628   -2.5933   -1.8423 H   0  0  0  0  0
    2.7614   -4.7602   -0.9868 H   0  0  0  0  0
    0.0145   -3.3882   -1.1915 H   0  0  0  0  0
    0.6400   -4.2984    0.1938 H   0  0  0  0  0
    0.3922   -6.3753   -0.9285 H   0  0  0  0  0
   -0.9139   -5.4716   -1.7114 H   0  0  0  0  0
    0.2619   -5.6312   -3.7478 H   0  0  0  0  0
    2.8333   -4.6722   -3.4075 H   0  0  0  0  0
    1.4199   -3.5936   -3.4796 H   0  0  0  0  0
    5.9358    2.3506    0.5448 H   0  0  0  0  0
    7.1615   -0.3847    1.1583 H   0  0  0  0  0
    6.3211    0.6441    2.3282 H   0  0  0  0  0
    7.8266    1.2000    1.5756 H   0  0  0  0  0
    7.0826    0.2362   -1.3645 H   0  0  0  0  0
    7.8476    1.7752   -0.9314 H   0  0  0  0  0
    6.3394    1.7596   -1.8548 H   0  0  0  0  0
    2.1563    2.9413    1.7308 H   0  0  0  0  0
    4.4040    3.0460   -1.9440 H   0  0  0  0  0
    3.6105    7.4123   -1.0651 H   0  0  0  0  0
    2.7510    7.4875    0.4771 H   0  0  0  0  0
    1.8508    7.1623   -1.0269 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 18  1  0  0  0
  4  5  1  0  0  0
  4 15  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 29  1  0  0  0
  7 30  1  0  0  0
  8  9  1  0  0  0
  8 31  1  0  0  0
  9 13  1  0  0  0
  9 10  1  0  0  0
  9 32  1  0  0  0
 10 11  1  0  0  0
 10 33  1  0  0  0
 10 34  1  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 11 36  1  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 12 37  1  0  0  0
 13 38  1  0  0  0
 13 39  1  0  0  0
 15 17  1  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 16 41  1  0  0  0
 16 42  1  0  0  0
 16 43  1  0  0  0
 17 44  1  0  0  0
 17 45  1  0  0  0
 17 46  1  0  0  0
 18 23  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 47  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 23 48  1  0  0  0
 24 49  1  0  0  0
 24 50  1  0  0  0
 24 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL541511

>  <PubChem CID>
45273531

>  <Formula>
C19H26F2N4

>  <Molecular Weight>
348.442000

>  <IUPAC Name>
(1S,3R)-3-fluoro-N-[[5-(5-fluoro-6-methylpyridin-3-yl)-4-methyl-1-propan-2-ylpyrazol-3-yl]methyl]cyclopentan-1-amine

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(N(N=C1CNC2CCC(C2)F)C(C)C)C3=CC(=C(N=C3)C)F

>  <Isomeric SMILES>
CC1=C(N(N=C1CN[C@H]2CC[C@H](C2)F)C(C)C)C3=CC(=C(N=C3)C)F

>  <InChI Std. ID>
InChI=1S/C19H26F2N4/c1-11(2)25-19(14-7-17(21)13(4)22-9-14)12(3)18(24-25)10-23-16-6-5-15(20)8-16/h7,9,11,15-16,23H,5-6,8,10H2,1-4H3/t15-,16+/m1/s1

>  <InChI Key>
ABRIKSFMLSHUJV-CVEARBPZSA-N

