2-fluoro-5-{6-[(pyridin-4-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}benzamide

• ChemBase ID: 549389
• Molecular Formular: C20H16FN5O
• Molecular Mass: 361.3723432
• Monoisotopic Mass: 361.13388838
• SMILES: c1(cc(c2c3c(nc(c2)NCc2ccncc2)[nH]cc3)ccc1F)C(=O)N
• Canonical SMILES: NC(=O)c1cc(ccc1F)c1cc(NCc2ccncc2)nc2c1cc[nH]2
• InChI: InChI=1S/C20H16FN5O/c21-17-2-1-13(9-16(17)19(22)27)15-10-18(26-20-14(15)5-8-24-20)25-11-12-3-6-23-7-4-12/h1-10H,11H2,(H2,22,27)(H2,24,25,26)
• InChIKey: AUAHFJXOIBTPCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-5-{6-[(pyridin-4-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}benzamide
• IUPAC Traditional name: 2-fluoro-5-{6-[(pyridin-4-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}benzamide
• Synonyms: 2-fluoro-5-{6-[(pyridin-4-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.805959
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.682667
• LogD (pH = 7.4): 2.4147637
• Log P: 2.4364014
• Molar Refractivity: 102.3342 cm^3
• Polarizability: 39.068867 Å^3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.55
• LOG S: -1.86
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 5