2-(4-fluoro-3-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl)acetic acid

• ChemBase ID: 486798
• Molecular Formular: C21H17FN4O2
• Molecular Mass: 376.3836832
• Monoisotopic Mass: 376.13355402
• SMILES: c1(c2c(nc(c1)NCc1cnccc1)[nH]cc2)c1c(ccc(c1)CC(=O)O)F
• Canonical SMILES: OC(=O)Cc1ccc(c(c1)c1cc(NCc2cccnc2)nc2c1cc[nH]2)F
• InChI: InChI=1S/C21H17FN4O2/c22-18-4-3-13(9-20(27)28)8-17(18)16-10-19(26-21-15(16)5-7-24-21)25-12-14-2-1-6-23-11-14/h1-8,10-11H,9,12H2,(H,27,28)(H2,24,25,26)
• InChIKey: GTQXAUYNDLWLRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluoro-3-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl)acetic acid
• IUPAC Traditional name: (4-fluoro-3-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl)acetic acid
• Synonyms: (4-fluoro-3-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2241983
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.8649058
• LogD (pH = 7.4): 0.42586178
• Log P: 1.8895245
• Molar Refractivity: 104.5634 cm^3
• Polarizability: 40.43325 Å^3
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.04
• LOG S: -2.85
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 6