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1K2

Summary
Name:3-chloro-N-[(1R,2S)-2-phenylcyclopropyl]-5-{[(1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]methyl}benzamide
Formula:C24 H20 Cl N3 O2
Formal charge:0
Formula weight:417.888 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.013-chloro-N-[(1R,2S)-2-phenylcyclopropyl]-5-{[(1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]methyl}benzamide
OpenEye OEToolkits2.0.73-chloranyl-~{N}-[(1~{R},2~{S})-2-phenylcyclopropyl]-5-(1~{H}-pyrrolo[2,3-b]pyridin-5-yloxymethyl)benzamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(NC1CC1c1ccccc1)c1cc(cc(Cl)c1)COc1cc2cc[NH]c2nc1
InChIInChI1.03InChI=1S/C24H20ClN3O2/c25-19-9-15(14-30-20-11-17-6-7-26-23(17)27-13-20)8-18(10-19)24(29)28-22-12-21(22)16-4-2-1-3-5-16/h1-11,13,21-22H,12,14H2,(H,26,27)(H,28,29)/t21-,22+/m0/s1
InChIKeyInChI1.03GICBMJSVILMECB-FCHUYYIVSA-N
SMILES_CANONICALCACTVS3.385Clc1cc(COc2cnc3[nH]ccc3c2)cc(c1)C(=O)N[C@@H]4C[C@H]4c5ccccc5
SMILESCACTVS3.385Clc1cc(COc2cnc3[nH]ccc3c2)cc(c1)C(=O)N[CH]4C[CH]4c5ccccc5
SMILES_CANONICALOpenEye OEToolkits2.0.7c1ccc(cc1)[C@@H]2C[C@H]2NC(=O)c3cc(cc(c3)Cl)COc4cc5cc[nH]c5nc4
SMILESOpenEye OEToolkits2.0.7c1ccc(cc1)C2CC2NC(=O)c3cc(cc(c3)Cl)COc4cc5cc[nH]c5nc4

227344

数据于2024-11-13公开中

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