Structural Complex
Chemical ID: A1DFK
IUPAC Name: (3M)-3-{(2M,8S)-2-[3-(benzamidomethyl)phenyl]-3-ethyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidin-5-yl}benzoic acid
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(NCc1cccc(-c2cc3[nH]c(-c4ccccc4)cc(=O)n3n2)c1)c1ccccc1
InChI: InChI=1S/C26H20N4O2/c31-25-16-22(19-9-3-1-4-10-19)28-24-15-23(29-30(24)25)21-13-7-8-18(14-21)17-27-26(32)20-11-5-2-6-12-20/h1-16,28H,17H2,(H,27,32)
InChI Key: HSNQIWIAKZFPDA-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C29 H24 N4 O4
Molecular weight: 492.525
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 3
Rotatable Bonds: 8
Heavy Atoms: 37
Systematic name
Program Version Descriptor
ACDLabs 14.52 (3M)-3-{(2M,8S)-2-[3-(benzamidomethyl)phenyl]-3-ethyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidin-5-yl}benzoic acid
OpenEye OEToolkits 3.1.0.0 3-[2-[3-(benzamidomethyl)phenyl]-3-ethyl-7-oxidanylidene-4~{H}-pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 O=C(O)c1cccc(c1)C1=CC(=O)n2nc(c(CC)c2N1)c1cccc(CNC(=O)c2ccccc2)c1
InChI InChI 1.06 InChI=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)
InChIKey InChI 1.06 ZRRLKONOHCGZNK-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 CCc1c2NC(=CC(=O)n2nc1c3cccc(CNC(=O)c4ccccc4)c3)c5cccc(c5)C(O)=O
SMILES CACTVS 3.385 CCc1c2NC(=CC(=O)n2nc1c3cccc(CNC(=O)c4ccccc4)c3)c5cccc(c5)C(O)=O
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 CCc1c(nn2c1NC(=CC2=O)c3cccc(c3)C(=O)O)c4cccc(c4)CNC(=O)c5ccccc5
SMILES OpenEye OEToolkits 3.1.0.0 CCc1c(nn2c1NC(=CC2=O)c3cccc(c3)C(=O)O)c4cccc(c4)CNC(=O)c5ccccc5
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