2-[(4-ethynyl-2-fluorophenyl)amino]-3,4-difluoro-N-(2-hydroxyethoxy)benzamide

• ChemBase ID: 5834
• Molecular Formular: C17H13F3N2O3
• Molecular Mass: 350.2919296
• Monoisotopic Mass: 350.08782695
• SMILES: c1c(c(ccc1C#C)Nc1c(ccc(c1F)F)C(=O)NOCCO)F
• Canonical SMILES: OCCONC(=O)c1ccc(c(c1Nc1ccc(cc1F)C#C)F)F
• InChI: InChI=1S/C17H13F3N2O3/c1-2-10-3-6-14(13(19)9-10)21-16-11(4-5-12(18)15(16)20)17(24)22-25-8-7-23/h1,3-6,9,21,23H,7-8H2,(H,22,24)
• InChIKey: AMNKRBRQQAMACZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-ethynyl-2-fluorophenyl)amino]-3,4-difluoro-N-(2-hydroxyethoxy)benzamide
• IUPAC Traditional name: 2-[(4-ethynyl-2-fluorophenyl)amino]-3,4-difluoro-N-(2-hydroxyethoxy)benzamide
• Synonyms: 2-[(4-ETHYNYL-2-FLUOROPHENYL)AMINO]-3,4-DIFLUORO-N-(2-HYDROXYETHOXY)BENZAMIDE

Database IDs

• PubChem SID: 160969261; 99444679
• PubChem CID: 10150081

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.939481
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.8274298
• LogD (pH = 7.4): 3.8274188
• Log P: 3.82743
• Molar Refractivity: 81.9833 cm^3
• Polarizability: 30.714926 Å^3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.66
• LOG S: -4.73
• Solubility (Water): 6.59e-03 g/l

DETAILS

DrugBank - DB08208

Drug information: experimental