
 RWJ-68354

 40 43  0  0  0  0  0  0  0  0999 V2000
    2.7337   -0.1425   -0.9750 C   0  0  0  0  0
    1.9596    0.1579    0.1854 O   0  0  0  0  0
    2.0245    1.4694    0.5855 C   0  0  0  0  0
    3.2110    2.2136    0.5405 C   0  0  0  0  0
    3.2124    3.5374    0.9598 C   0  0  0  0  0
    2.1290    4.1953    1.3934 N   0  0  0  0  0
    1.0204    3.4380    1.4470 C   0  0  0  0  0
    0.8727    2.1045    1.1007 C   0  0  0  0  0
   -0.4950    1.7553    1.4052 C   0  0  0  0  0
   -1.1409    2.9093    1.8697 C   0  0  0  0  0
   -0.1850    3.9064    1.8668 N   0  0  0  0  0
   -2.5231    3.2189    2.2750 C   0  0  0  0  0
   -2.7704    4.1458    3.3051 C   0  0  0  0  0
   -4.0762    4.4953    3.6598 C   0  0  0  0  0
   -5.1442    3.9078    2.9972 C   0  0  0  0  0
   -4.9300    2.9807    1.9861 C   0  0  0  0  0
   -3.6224    2.6438    1.6202 C   0  0  0  0  0
   -6.3959    4.2436    3.3350 F   0  0  0  0  0
   -1.1280    0.4430    1.3070 C   0  0  0  0  0
   -1.0717   -0.2856    0.1193 C   0  0  0  0  0
   -1.6564   -1.5411    0.0843 C   0  0  0  0  0
   -2.3031   -2.0998    1.1290 N   0  0  0  0  0
   -2.3494   -1.3754    2.2669 C   0  0  0  0  0
   -1.7784   -0.1208    2.4072 C   0  0  0  0  0
    4.3993    4.2749    0.9143 N   0  0  0  0  0
    2.3332   -1.0583   -1.4196 H   0  0  0  0  0
    3.7760   -0.3309   -0.6991 H   0  0  0  0  0
    2.6677    0.6492   -1.7306 H   0  0  0  0  0
    4.1363    1.7726    0.1902 H   0  0  0  0  0
   -0.3369    4.8666    2.1287 H   0  0  0  0  0
   -1.9502    4.6076    3.8498 H   0  0  0  0  0
   -4.2636    5.2207    4.4452 H   0  0  0  0  0
   -5.7789    2.5312    1.4806 H   0  0  0  0  0
   -3.4780    1.9363    0.8072 H   0  0  0  0  0
   -0.5709    0.1025   -0.7602 H   0  0  0  0  0
   -1.6150   -2.1510   -0.8136 H   0  0  0  0  0
   -2.8725   -1.8465    3.0942 H   0  0  0  0  0
   -1.8439    0.3995    3.3564 H   0  0  0  0  0
    5.1384    3.8106    1.4300 H   0  0  0  0  0
    4.1891    5.1891    1.3083 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  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  5  6  2  0  0  0
  5 25  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 19  1  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 11 30  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 31  1  0  0  0
 14 15  2  0  0  0
 14 32  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 33  1  0  0  0
 17 34  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 35  1  0  0  0
 21 22  2  0  0  0
 21 36  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 37  1  0  0  0
 24 38  1  0  0  0
 25 39  1  0  0  0
 25 40  1  0  0  0
M  END

>  <Chemical Name>
RWJ-68354

>  <PubChem CID>
9819053

>  <Formula>
C19H15FN4O

>  <Molecular Weight>
334.354000

>  <IUPAC Name>
2-(4-fluorophenyl)-4-methoxy-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-amine

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=CC(=NC2=C1C(=C(N2)C3=CC=C(C=C3)F)C4=CC=NC=C4)N

>  <Isomeric SMILES>
COC1=CC(=NC2=C1C(=C(N2)C3=CC=C(C=C3)F)C4=CC=NC=C4)N

>  <InChI Std. ID>
InChI=1S/C19H15FN4O/c1-25-14-10-15(21)23-19-17(14)16(11-6-8-22-9-7-11)18(24-19)12-2-4-13(20)5-3-12/h2-10H,1H3,(H3,21,23,24)

>  <InChI Key>
ADQZGIYHFQQPRB-UHFFFAOYSA-N

