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HI3

Summary
Name:N-(cyclopropylsulfonyl)-1-(2,5-difluorobenzyl)-6-fluoro-5-methyl-3-(2-oxo-1,2-dihydropyridin-3-yl)-1H-indole-2-carboxamide
Formula:C25 H20 F3 N3 O4 S
Formal charge:0
Formula weight:515.504 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N-(cyclopropylsulfonyl)-1-(2,5-difluorobenzyl)-6-fluoro-5-methyl-3-(2-oxo-1,2-dihydropyridin-3-yl)-1H-indole-2-carboxamide
OpenEye OEToolkits1.7.21-[[2,5-bis(fluoranyl)phenyl]methyl]-N-cyclopropylsulfonyl-6-fluoranyl-5-methyl-3-(2-oxidanylidene-1H-pyridin-3-yl)indole-2-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=S(=O)(NC(=O)c2c(c1cc(c(F)cc1n2Cc3cc(F)ccc3F)C)C4=CC=CNC4=O)C5CC5
InChIInChI1.03InChI=1S/C25H20F3N3O4S/c1-13-9-18-21(11-20(13)28)31(12-14-10-15(26)4-7-19(14)27)23(22(18)17-3-2-8-29-24(17)32)25(33)30-36(34,35)16-5-6-16/h2-4,7-11,16H,5-6,12H2,1H3,(H,29,32)(H,30,33)
InChIKeyInChI1.03GXKRHWPFLHJAKI-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.370Cc1cc2c(cc1F)n(Cc3cc(F)ccc3F)c(C(=O)N[S](=O)(=O)C4CC4)c2C5=CC=CNC5=O
SMILESCACTVS3.370Cc1cc2c(cc1F)n(Cc3cc(F)ccc3F)c(C(=O)N[S](=O)(=O)C4CC4)c2C5=CC=CNC5=O
SMILES_CANONICALOpenEye OEToolkits1.7.2Cc1cc2c(cc1F)n(c(c2C3=CC=CNC3=O)C(=O)NS(=O)(=O)C4CC4)Cc5cc(ccc5F)F
SMILESOpenEye OEToolkits1.7.2Cc1cc2c(cc1F)n(c(c2C3=CC=CNC3=O)C(=O)NS(=O)(=O)C4CC4)Cc5cc(ccc5F)F

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PDB entries from 2024-09-11

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