(2E)-but-2-enedioic acid; {[5-(2-fluorophenyl)-1-(pyridine-3-sulfonyl)-1H-pyrrol-3-yl]methyl}(methyl)amine

• ChemBase ID: 312893
• Molecular Formular: C21H20FN3O6S
• Molecular Mass: 461.4634032
• Monoisotopic Mass: 461.1056846
• SMILES: N(Cc1cn(c(c1)c1c(cccc1)F)S(=O)(=O)c1cnccc1)C.C(=O)(/C=C/C(=O)O)O
• Canonical SMILES: OC(=O)/C=C/C(=O)O.CNCc1cc(n(c1)S(=O)(=O)c1cccnc1)c1ccccc1F
• InChI: InChI=1S/C17H16FN3O2S.C4H4O4/c1-19-10-13-9-17(15-6-2-3-7-16(15)18)21(12-13)24(22,23)14-5-4-8-20-11-14;5-3(6)1-2-4(7)8/h2-9,11-12,19H,10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
• InChIKey: ROGSHYHKHPCCJW-WLHGVMLRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-but-2-enedioic acid; {[5-(2-fluorophenyl)-1-(pyridine-3-sulfonyl)-1H-pyrrol-3-yl]methyl}(methyl)amine
• IUPAC Traditional name: fumaric acid; {[5-(2-fluorophenyl)-1-(pyridine-3-sulfonyl)pyrrol-3-yl]methyl}(methyl)amine
• Synonyms: TAK-438

Database IDs

• CAS Number: 1260141-27-2

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1035098
• LogD (pH = 7.4): 0.14434439
• Log P: 2.0331087
• Molar Refractivity: 90.1583 cm^3
• Polarizability: 36.655334 Å^3
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Potassium Channel

Product Information

• Salt Data: Fumarate