2-fluoro-N-({3-methyl-7-[2-(2,3,6-trifluorophenyl)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)benzamide

• ChemBase ID: 360082
• Molecular Formular: C25H21F4N3O2
• Molecular Mass: 471.4467528
• Monoisotopic Mass: 471.15698981
• SMILES: c1(CC(=O)N2Cc3c(c(CNC(=O)c4c(F)cccc4)c(nc3)C)CC2)c(c(ccc1F)F)F
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNC(=O)c1ccccc1F)C)Cc1c(F)ccc(c1F)F
• InChI: InChI=1S/C25H21F4N3O2/c1-14-19(12-31-25(34)17-4-2-3-5-20(17)26)16-8-9-32(13-15(16)11-30-14)23(33)10-18-21(27)6-7-22(28)24(18)29/h2-7,11H,8-10,12-13H2,1H3,(H,31,34)
• InChIKey: QXTNHCMBPPFSNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-N-({3-methyl-7-[2-(2,3,6-trifluorophenyl)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)benzamide
• IUPAC Traditional name: 2-fluoro-N-({3-methyl-7-[2-(2,3,6-trifluorophenyl)acetyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)benzamide
• Synonyms: 2-fluoro-N-({3-methyl-7-[(2,3,6-trifluorophenyl)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.173993
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.128241
• LogD (pH = 7.4): 3.2963862
• Log P: 3.29906
• Molar Refractivity: 118.7913 cm^3
• Polarizability: 43.57611 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.31
• LOG S: -6.88
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5