4-[[4-[2-[2,2-bis(hydroxymethyl)-3-oxidanyl-propoxy]phenoxy]phenyl]amino]-3-cyano-5-methyl-pyrrolo[1,2-b]pyridazine-6-carboxylic acid

Systemtic Name: 4-[[4-[2-[2,2-bis(hydroxymethyl)-3-oxidanyl-propoxy]phenoxy]phenyl]amino]-3-cyano-5-methyl-pyrrolo[1,2-b]pyridazine-6-carboxylic acid Openeye Name: 3-cyano-4-[4-[2-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]phenoxy]anilino]-5-methyl-pyrrolo[1,2-b]pyridazine-6-carboxylic acid CAS Name: 3-cyano-4-[4-[2-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]phenoxy]anilino]-5-methyl-6-pyrrolo[1,2-b]pyridazinecarboxylic acid IUPAC Name: 3-cyano-4-[4-[2-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]phenoxy]anilino]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid Traditional Name: 3-cyano-4-[4-[2-(3-hydroxy-2,2-dimethylol-propoxy)phenoxy]anilino]-5-methyl-pyrrolo[1,2-b]pyridazine-6-carboxylic acid Formula: C27H26N4O7 MolecularWeight: 518.51794

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C2C(=C(C=NN2C=C1C(=O)O)C#N)NC3=CC=C(C=C3)OC4=CC=CC=C4OCC(CO)(CO)CO

Isomeric SMILES

CC1=C2C(=C(C=NN2C=C1C(=O)O)C#N)NC3=CC=C(C=C3)OC4=CC=CC=C4OCC(CO)(CO)CO

InChI

InChI=1S/C27H26N4O7/c1-17-21(26(35)36)12-31-25(17)24(18(10-28)11-29-31)30-19-6-8-20(9-7-19)38-23-5-3-2-4-22(23)37-16-27(13-32,14-33)15-34/h2-9,11-12,30,32-34H,13-16H2,1H3,(H,35,36)