2-[[3-cyano-4-(2,2-dimethylpropoxy)phenyl]-[1-(4-fluorophenyl)pyrrol-2-yl]carbonyl-amino]ethanoic acid hydrate

Systemtic Name: 2-[[3-cyano-4-(2,2-dimethylpropoxy)phenyl]-[1-(4-fluorophenyl)pyrrol-2-yl]carbonyl-amino]ethanoic acid hydrate Openeye Name: 2-[3-cyano-4-(2,2-dimethylpropoxy)-N-[1-(4-fluorophenyl)pyrrole-2-carbonyl]anilino]acetic acid hydrate CAS Name: 2-[3-cyano-4-(2,2-dimethylpropoxy)-N-[[1-(4-fluorophenyl)-2-pyrrolyl]-oxomethyl]anilino]acetic acid hydrate IUPAC Name: 2-[3-cyano-4-(2,2-dimethylpropoxy)-N-[1-(4-fluorophenyl)pyrrole-2-carbonyl]anilino]acetic acid hydrate Traditional Name: 2-(3-cyano-N-[1-(4-fluorophenyl)pyrrole-2-carbonyl]-4-neopentyloxy-anilino)acetic acid hydrate Formula: C25H26FN3O5 MolecularWeight: 467.489443

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)COC1=C(C=C(C=C1)N(CC(=O)O)C(=O)C2=CC=CN2C3=CC=C(C=C3)F)C#N.O

Isomeric SMILES

CC(C)(C)COC1=C(C=C(C=C1)N(CC(=O)O)C(=O)C2=CC=CN2C3=CC=C(C=C3)F)C#N.O

InChI

InChI=1S/C25H24FN3O4.H2O/c1-25(2,3)16-33-22-11-10-20(13-17(22)14-27)29(15-23(30)31)24(32)21-5-4-12-28(21)19-8-6-18(26)7-9-19;/h4-13H,15-16H2,1-3H3,(H,30,31);1H2