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A1DFK

Summary
Name:(3M)-3-{(2M,8S)-2-[3-(benzamidomethyl)phenyl]-3-ethyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidin-5-yl}benzoic acid
Formula:C29 H24 N4 O4
Formal charge:0
Formula weight:492.525 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.52(3M)-3-{(2M,8S)-2-[3-(benzamidomethyl)phenyl]-3-ethyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidin-5-yl}benzoic acid
OpenEye OEToolkits3.1.0.03-[2-[3-(benzamidomethyl)phenyl]-3-ethyl-7-oxidanylidene-4~{H}-pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52O=C(O)c1cccc(c1)C1=CC(=O)n2nc(c(CC)c2N1)c1cccc(CNC(=O)c2ccccc2)c1
InChIInChI1.06InChI=1S/C29H24N4O4/c1-2-23-26(21-12-6-8-18(14-21)17-30-28(35)19-9-4-3-5-10-19)32-33-25(34)16-24(31-27(23)33)20-11-7-13-22(15-20)29(36)37/h3-16,31H,2,17H2,1H3,(H,30,35)(H,36,37)
InChIKeyInChI1.06ZRRLKONOHCGZNK-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CCc1c2NC(=CC(=O)n2nc1c3cccc(CNC(=O)c4ccccc4)c3)c5cccc(c5)C(O)=O
SMILESCACTVS3.385CCc1c2NC(=CC(=O)n2nc1c3cccc(CNC(=O)c4ccccc4)c3)c5cccc(c5)C(O)=O
SMILES_CANONICALOpenEye OEToolkits3.1.0.0CCc1c(nn2c1NC(=CC2=O)c3cccc(c3)C(=O)O)c4cccc(c4)CNC(=O)c5ccccc5
SMILESOpenEye OEToolkits3.1.0.0CCc1c(nn2c1NC(=CC2=O)c3cccc(c3)C(=O)O)c4cccc(c4)CNC(=O)c5ccccc5

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PDB entries from 2026-08-05

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