Structural Complex
Chemical ID: A1DFI
IUPAC Name: (3M)-3-[(2M,8S)-3-ethyl-2-(3-{[(3-methoxyphenyl)carbamamido]methyl}phenyl)-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)Nc1ccccc1
InChI: InChI=1S/C26H21N5O2/c32-25-16-22(19-9-3-1-4-10-19)29-24-15-23(30-31(24)25)20-11-7-8-18(14-20)17-27-26(33)28-21-12-5-2-6-13-21/h1-16,29H,17H2,(H2,27,28,33)
InChI Key: SCYVAEKMPHMLEH-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C30 H27 N5 O5
Molecular weight: 537.566
Hydrogen Bond Acceptor: 7
Hydrogen Bond Donor: 4
Rotatable Bonds: 10
Heavy Atoms: 40
Systematic name
Program Version Descriptor
ACDLabs 14.52 (3M)-3-[(2M,8S)-3-ethyl-2-(3-{[(3-methoxyphenyl)carbamamido]methyl}phenyl)-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid
OpenEye OEToolkits 3.1.0.0 3-[3-ethyl-2-[3-[[(3-methoxyphenyl)carbamoylamino]methyl]phenyl]-7-oxidanylidene-4~{H}-pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 COc1cccc(c1)NC(=O)NCc1cccc(c1)c1nn2C(=O)C=C(Nc2c1CC)c1cccc(c1)C(=O)O
InChI InChI 1.06 InChI=1S/C30H27N5O5/c1-3-24-27(34-35-26(36)16-25(33-28(24)35)19-8-5-10-21(14-19)29(37)38)20-9-4-7-18(13-20)17-31-30(39)32-22-11-6-12-23(15-22)40-2/h4-16,33H,3,17H2,1-2H3,(H,37,38)(H2,31,32,39)
InChIKey InChI 1.06 HFZZJWSATOFNRA-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 CCc1c2NC(=CC(=O)n2nc1c3cccc(CNC(=O)Nc4cccc(OC)c4)c3)c5cccc(c5)C(O)=O
SMILES CACTVS 3.385 CCc1c2NC(=CC(=O)n2nc1c3cccc(CNC(=O)Nc4cccc(OC)c4)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)Nc5cccc(c5)OC
SMILES OpenEye OEToolkits 3.1.0.0 CCc1c(nn2c1NC(=CC2=O)c3cccc(c3)C(=O)O)c4cccc(c4)CNC(=O)Nc5cccc(c5)OC
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