
 CHEMBL395225

 84 89  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL395225

>  <PubChem CID>
44432648

>  <Formula>
C37H37F4N5O

>  <Molecular Weight>
643.731000

>  <IUPAC Name>
1-[2-(3,5-dimethylphenyl)-3-[(2S)-1-(2-quinoxalin-6-ylethylamino)propan-2-yl]-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]-2-[2-fluoro-6-(trifluoromethyl)phenyl]ethanone

>  <XlogP>
6.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=CC(=CC(=C1)C2=C(C3=C(N2)CCN(C3)C(=O)CC4=C(C=CC=C4F)C(F)(F)F)C(C)CNCCC5=CC6=NC=CN=C6C=C5)C

>  <Isomeric SMILES>
CC1=CC(=CC(=C1)C2=C(C3=C(N2)CCN(C3)C(=O)CC4=C(C=CC=C4F)C(F)(F)F)[C@H](C)CNCCC5=CC6=NC=CN=C6C=C5)C

>  <InChI Std. ID>
InChI=1S/C37H37F4N5O/c1-22-15-23(2)17-26(16-22)36-35(24(3)20-42-11-9-25-7-8-32-33(18-25)44-13-12-43-32)28-21-46(14-10-31(28)45-36)34(47)19-27-29(37(39,40)41)5-4-6-30(27)38/h4-8,12-13,15-18,24,42,45H,9-11,14,19-21H2,1-3H3/t24-/m1/s1

>  <InChI Key>
BCMJQNQMYZULNM-XMMPIXPASA-N

