N-{2,4-difluoro-3-[5-(pyridin-3-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl}ethane-1-sulfonamide

• ChemBase ID: 4653
• Molecular Formular: C21H16F2N4O3S
• Molecular Mass: 442.4385464
• Monoisotopic Mass: 442.09111783
• SMILES: O=C(c1c(F)c(NS(=O)(=O)CC)ccc1F)c1c2cc(cnc2[nH]c1)c1cnccc1
• Canonical SMILES: CCS(=O)(=O)Nc1ccc(c(c1F)C(=O)c1c[nH]c2c1cc(cn2)c1cccnc1)F
• InChI: InChI=1S/C21H16F2N4O3S/c1-2-31(29,30)27-17-6-5-16(22)18(19(17)23)20(28)15-11-26-21-14(15)8-13(10-25-21)12-4-3-7-24-9-12/h3-11,27H,2H2,1H3,(H,25,26)
• InChIKey: ILXJWLWSYAWJKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2,4-difluoro-3-[5-(pyridin-3-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl}ethane-1-sulfonamide
• IUPAC Traditional name: N-{2,4-difluoro-3-[5-(pyridin-3-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl}ethanesulfonamide
• Synonyms: N-{2,4-difluoro-3-[(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]phenyl}ethanesulfonamide

Database IDs

• PubChem SID: 99443471; 160968085
• PubChem CID: 24180720

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.2766457
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2182434
• LogD (pH = 7.4): 1.971228
• Log P: 2.2782435
• Molar Refractivity: 110.4834 cm^3
• Polarizability: 44.017124 Å^3
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.3
• LOG S: -5.09
• Solubility (Water): 3.59e-03 g/l

DETAILS

DrugBank - DB07000

Drug information: experimental