
 CHEMBL283036

 45 48  0  0  0  0  0  0  0  0999 V2000
    1.2565    1.2785   -0.4184 C   0  0  0  0  0
    0.8446    1.4016   -1.9056 C   0  0  0  0  0
    1.2333    0.2220   -2.7230 N   0  0  0  0  0
    1.0669   -1.0907   -2.0531 C   0  0  0  0  0
    1.4990   -1.0732   -0.5731 C   0  0  0  0  0
    0.8955    0.0048    0.2402 N   0  0  0  0  0
   -0.5693   -0.1088    0.3661 C   0  0  0  0  0
   -0.9566   -1.3419    1.1240 C   0  0  0  0  0
   -0.5862   -1.6743    2.4163 C   0  0  0  0  0
   -1.1602   -2.8757    2.7368 N   0  0  0  0  0
   -1.9082   -3.3282    1.6878 C   0  0  0  0  0
   -1.8105   -2.3971    0.6586 C   0  0  0  0  0
   -2.5221   -2.6787   -0.5223 C   0  0  0  0  0
   -3.2643   -3.8596   -0.5705 C   0  0  0  0  0
   -3.2689   -4.6977    0.5371 C   0  0  0  0  0
   -2.6051   -4.4786    1.6944 N   0  0  0  0  0
    0.8432    0.2953   -4.0797 C   0  0  0  0  0
    0.9761    1.4901   -4.8095 C   0  0  0  0  0
    0.5546    1.6051   -6.1426 C   0  0  0  0  0
   -0.0024    0.5118   -6.8093 C   0  0  0  0  0
   -0.0944   -0.7010   -6.1212 C   0  0  0  0  0
    0.3319   -0.8041   -4.7896 C   0  0  0  0  0
   -0.4947    0.6165   -8.2290 C   0  0  0  0  0
    0.1399   -0.2472   -9.0689 F   0  0  0  0  0
   -1.8233    0.3336   -8.3387 F   0  0  0  0  0
   -0.3331    1.8550   -8.7742 F   0  0  0  0  0
    2.3461    1.3999   -0.3476 H   0  0  0  0  0
    0.8362    2.1210    0.1450 H   0  0  0  0  0
    1.3300    2.3094   -2.2792 H   0  0  0  0  0
   -0.2401    1.5527   -1.9731 H   0  0  0  0  0
    0.0209   -1.4140   -2.1087 H   0  0  0  0  0
    1.6840   -1.8412   -2.5630 H   0  0  0  0  0
    1.3037   -2.0545   -0.1248 H   0  0  0  0  0
    2.5912   -0.9585   -0.5293 H   0  0  0  0  0
   -1.0772   -0.0860   -0.6043 H   0  0  0  0  0
   -0.9483    0.7522    0.9327 H   0  0  0  0  0
    0.0476   -1.1548    3.1218 H   0  0  0  0  0
   -1.0651   -3.3717    3.6098 H   0  0  0  0  0
   -2.5028   -2.0025   -1.3712 H   0  0  0  0  0
   -3.8321   -4.1207   -1.4566 H   0  0  0  0  0
   -3.8433   -5.6206    0.5174 H   0  0  0  0  0
    1.4328    2.3670   -4.3592 H   0  0  0  0  0
    0.6696    2.5606   -6.6518 H   0  0  0  0  0
   -0.5060   -1.5806   -6.6159 H   0  0  0  0  0
    0.2275   -1.7799   -4.3243 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 17  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  7 36  1  0  0  0
  8 12  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
 10 11  1  0  0  0
 10 38  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 39  1  0  0  0
 14 15  1  0  0  0
 14 40  1  0  0  0
 15 16  2  0  0  0
 15 41  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 42  1  0  0  0
 19 20  2  0  0  0
 19 43  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 44  1  0  0  0
 22 45  1  0  0  0
 23 26  1  0  0  0
 23 25  1  0  0  0
 23 24  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL283036

>  <PubChem CID>
19958494

>  <Formula>
C19H19F3N4

>  <Molecular Weight>
360.384000

>  <IUPAC Name>
3-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridine

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CN(CCN1CC2=CNC3=C2C=CC=N3)C4=CC=C(C=C4)C(F)(F)F

>  <Isomeric SMILES>
C1CN(CCN1CC2=CNC3=C2C=CC=N3)C4=CC=C(C=C4)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C19H19F3N4/c20-19(21,22)15-3-5-16(6-4-15)26-10-8-25(9-11-26)13-14-12-24-18-17(14)2-1-7-23-18/h1-7,12H,8-11,13H2,(H,23,24)

>  <InChI Key>
BFQIOOYNLCWKIJ-UHFFFAOYSA-N

