5-[(4-bromo-2-fluorophenyl)amino]-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-1H-1,3-benzodiazole-6-carboxamide

• ChemBase ID: 313055
• Molecular Formular: C17H15BrF2N4O3
• Molecular Mass: 441.2268064
• Monoisotopic Mass: 440.0295588
• SMILES: c12c(cc(c(c1F)Nc1c(cc(cc1)Br)F)C(=O)NOCCO)n(cn2)C
• Canonical SMILES: OCCONC(=O)c1cc2n(C)cnc2c(c1Nc1ccc(cc1F)Br)F
• InChI: InChI=1S/C17H15BrF2N4O3/c1-24-8-21-16-13(24)7-10(17(26)23-27-5-4-25)15(14(16)20)22-12-3-2-9(18)6-11(12)19/h2-3,6-8,22,25H,4-5H2,1H3,(H,23,26)
• InChIKey: ACWZRVQXLIRSDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-bromo-2-fluorophenyl)amino]-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-1H-1,3-benzodiazole-6-carboxamide
• IUPAC Traditional name: 6-[(4-bromo-2-fluorophenyl)amino]-7-fluoro-N-(2-hydroxyethoxy)-3-methyl-1,3-benzodiazole-5-carboxamide
• Synonyms: MEK162 (ARRY-162, ARRY-438162)

Database IDs

• CAS Number: 606143-89-9

CALCULATED PROPERTIES

• Acid pKa: 10.257949
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.6305187
• LogD (pH = 7.4): 3.8090048
• Log P: 3.8125796
• Molar Refractivity: 98.0246 cm^3
• Polarizability: 37.349392 Å^3
• Polar Surface Area: 88.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: MEK

Product Information

• Salt Data: Free Base