
 SCHEMBL14152721

 47 50  0  0  0  0  0  0  0  0999 V2000
    2.9935   -1.4043   -0.0475 C   0  0  0  0  0
    2.0469   -0.2076    0.1052 C   0  0  0  0  0
    0.7162   -0.5129   -0.3392 O   0  0  0  0  0
    0.1552   -1.6671    0.3330 C   0  0  0  0  0
    1.1240   -2.8702    0.1656 C   0  0  0  0  0
    2.4940   -2.6016    0.6544 N   0  0  0  0  0
   -0.3018   -1.3295    1.7515 C   0  0  0  0  0
   -0.4591   -2.2967    2.7561 C   0  0  0  0  0
   -0.9185   -1.9452    4.0375 C   0  0  0  0  0
   -1.2204   -0.6177    4.3487 C   0  0  0  0  0
   -1.0979    0.3420    3.3441 C   0  0  0  0  0
   -0.6651   -0.0134    2.0643 C   0  0  0  0  0
   -1.6852   -0.3138    5.6459 N   0  0  0  0  0
   -1.8676    0.9531    6.1707 C   0  0  0  0  0
   -1.4814    2.0028    5.6662 O   0  0  0  0  0
   -2.6194    0.9746    7.4386 C   0  0  0  0  0
   -2.9802   -0.1324    8.1250 N   0  0  0  0  0
   -3.7405    0.3494    9.1579 N   0  0  0  0  0
   -3.8250    1.7214    9.1383 C   0  0  0  0  0
   -3.0935    2.1519    8.0664 C   0  0  0  0  0
   -4.3710   -0.4954   10.1210 C   0  0  0  0  0
   -5.2330    0.0807   10.9942 N   0  0  0  0  0
   -5.8124   -0.7316   11.8822 C   0  0  0  0  0
   -5.5870   -2.0445   11.9962 N   0  0  0  0  0
   -4.7039   -2.5972   11.1227 C   0  0  0  0  0
   -4.0770   -1.8452   10.1402 C   0  0  0  0  0
   -4.3623   -4.0742   11.2440 C   0  0  0  0  0
   -4.5700   -4.7533   10.0789 F   0  0  0  0  0
   -3.0481   -4.2740   11.5537 F   0  0  0  0  0
   -5.0744   -4.7392   12.1956 F   0  0  0  0  0
    3.1171   -1.6435   -1.1106 H   0  0  0  0  0
    3.9832   -1.1452    0.3427 H   0  0  0  0  0
    2.4085    0.6285   -0.5025 H   0  0  0  0  0
    2.0222    0.1380    1.1447 H   0  0  0  0  0
   -0.7612   -1.9086   -0.2210 H   0  0  0  0  0
    0.7392   -3.7693    0.6554 H   0  0  0  0  0
    1.1953   -3.1145   -0.9029 H   0  0  0  0  0
    2.4337   -2.3800    1.6501 H   0  0  0  0  0
   -0.2401   -3.3443    2.5648 H   0  0  0  0  0
   -1.0234   -2.7279    4.7855 H   0  0  0  0  0
   -1.3606    1.3828    3.5063 H   0  0  0  0  0
   -0.6130    0.7677    1.3052 H   0  0  0  0  0
   -1.9328   -1.0768    6.2671 H   0  0  0  0  0
   -4.3900    2.2608    9.8864 H   0  0  0  0  0
   -2.9455    3.1726    7.7375 H   0  0  0  0  0
   -6.5243   -0.2878   12.5703 H   0  0  0  0  0
   -3.3718   -2.2952    9.4514 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6 38  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  9 10  2  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 41  1  0  0  0
 12 42  1  0  0  0
 13 14  1  0  0  0
 13 43  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  2  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 44  1  0  0  0
 20 45  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 46  1  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 25 27  1  0  0  0
 26 47  1  0  0  0
 27 30  1  0  0  0
 27 29  1  0  0  0
 27 28  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL14152721

>  <PubChem CID>
71087896

>  <Formula>
C19H17F3N6O2

>  <Molecular Weight>
418.380000

>  <IUPAC Name>
N-[4-[(2S)-morpholin-2-yl]phenyl]-1-[6-(trifluoromethyl)pyrimidin-4-yl]pyrazole-3-carboxamide

>  <XlogP>
1.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1COC(CN1)C2=CC=C(C=C2)NC(=O)C3=NN(C=C3)C4=NC=NC(=C4)C(F)(F)F

>  <Isomeric SMILES>
C1CO[C@H](CN1)C2=CC=C(C=C2)NC(=O)C3=NN(C=C3)C4=NC=NC(=C4)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C19H17F3N6O2/c20-19(21,22)16-9-17(25-11-24-16)28-7-5-14(27-28)18(29)26-13-3-1-12(2-4-13)15-10-23-6-8-30-15/h1-5,7,9,11,15,23H,6,8,10H2,(H,26,29)/t15-/m1/s1

>  <InChI Key>
BISNTGVXBFUUJV-OAHLLOKOSA-N

