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A1JFR

Summary
Name:4-ethyl-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-5-phenyl-1~{H}-pyrrole-2-carboxylic acid
Formula:C21 H20 F N O4 S
Formal charge:0
Formula weight:401.451 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.74-ethyl-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-5-phenyl-1~{H}-pyrrole-2-carboxylic acid

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C21H20FNO4S/c1-3-16-18(14-9-10-15(17(22)11-14)12-28(2,26)27)20(21(24)25)23-19(16)13-7-5-4-6-8-13/h4-11,23H,3,12H2,1-2H3,(H,24,25)
InChIKeyInChI1.06OFRNXIMPUHQWIF-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CCc1c([nH]c(C(O)=O)c1c2ccc(C[S](C)(=O)=O)c(F)c2)c3ccccc3
SMILESCACTVS3.385CCc1c([nH]c(C(O)=O)c1c2ccc(C[S](C)(=O)=O)c(F)c2)c3ccccc3
SMILES_CANONICALOpenEye OEToolkits2.0.7CCc1c(c([nH]c1c2ccccc2)C(=O)O)c3ccc(c(c3)F)CS(=O)(=O)C
SMILESOpenEye OEToolkits2.0.7CCc1c(c([nH]c1c2ccccc2)C(=O)O)c3ccc(c(c3)F)CS(=O)(=O)C

254917

PDB entries from 2026-06-10

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