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SummaryGeometryRelated PDB entries

03X

Summary
Name:N-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]-3-fluorophenyl}-1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxamide
Formula:C29 H25 F N4 O5
Formal charge:0
Formula weight:528.531 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]-3-fluorophenyl}-1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxamide
OpenEye OEToolkits1.7.2N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoranyl-phenyl]-1,5-dimethyl-3-oxidanylidene-2-phenyl-pyrazole-4-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Fc3c(Oc1c2cc(OC)c(OC)cc2ncc1)ccc(c3)NC(=O)C=5C(=O)N(c4ccccc4)N(C=5C)C
InChIInChI1.03InChI=1S/C29H25FN4O5/c1-17-27(29(36)34(33(17)2)19-8-6-5-7-9-19)28(35)32-18-10-11-24(21(30)14-18)39-23-12-13-31-22-16-26(38-4)25(37-3)15-20(22)23/h5-16H,1-4H3,(H,32,35)
InChIKeyInChI1.03SBLMCLDRWJNEJK-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.370COc1cc2nccc(Oc3ccc(NC(=O)C4=C(C)N(C)N(C4=O)c5ccccc5)cc3F)c2cc1OC
SMILESCACTVS3.370COc1cc2nccc(Oc3ccc(NC(=O)C4=C(C)N(C)N(C4=O)c5ccccc5)cc3F)c2cc1OC
SMILES_CANONICALOpenEye OEToolkits1.7.2CC1=C(C(=O)N(N1C)c2ccccc2)C(=O)Nc3ccc(c(c3)F)Oc4ccnc5c4cc(c(c5)OC)OC
SMILESOpenEye OEToolkits1.7.2CC1=C(C(=O)N(N1C)c2ccccc2)C(=O)Nc3ccc(c(c3)F)Oc4ccnc5c4cc(c(c5)OC)OC

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PDB entries from 2024-07-10

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