1-[1-(3,4-difluorophenyl)-4-{[4-(ethoxycarbonyl)phenyl]amino}-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]-1$l^{5}-pyridin-1-ylium chloride

• ChemBase ID: 96022
• Molecular Formular: C24H18ClF2N3O4
• Molecular Mass: 485.8672264
• Monoisotopic Mass: 485.09539019
• SMILES: N1(c2cc(c(cc2)F)F)C(=O)C(=C(C1=O)[n+]1ccccc1)Nc1ccc(cc1)C(=O)OCC.[Cl-]
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC1=C([n+]2ccccc2)C(=O)N(C1=O)c1ccc(c(c1)F)F.[Cl-]
• InChI: InChI=1S/C24H17F2N3O4.ClH/c1-2-33-24(32)15-6-8-16(9-7-15)27-20-21(28-12-4-3-5-13-28)23(31)29(22(20)30)17-10-11-18(25)19(26)14-17;/h3-14H,2H2,1H3;1H
• InChIKey: ZVWATWNKPRHKBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(3,4-difluorophenyl)-4-{[4-(ethoxycarbonyl)phenyl]amino}-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]-1$l^{5}-pyridin-1-ylium chloride
• IUPAC Traditional name: 1-[1-(3,4-difluorophenyl)-4-{[4-(ethoxycarbonyl)phenyl]amino}-2,5-dioxopyrrol-3-yl]-1$l^{5}-pyridin-1-ylium chloride
• Synonyms: 1-{1-(3,4-difluorophenyl)-4-[4-(ethoxycarbonyl)anilino]-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl}pyridinium chloride

Database IDs

• MDL Number: MFCD01935587
• PubChem SID: 162082671
• PubChem CID: 2780843

CALCULATED PROPERTIES

• Acid pKa: 9.076374
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9112196
• LogD (pH = 7.4): -0.9197092
• Log P: -0.9111101
• Molar Refractivity: 118.9529 cm^3
• Polarizability: 43.407043 Å^3
• Polar Surface Area: 79.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true