2,2,2-trifluoro-N-[(1R,2S)-1-{[1-(4-fluorophenyl)-1H-indazol-5-yl]oxy}-1-(3-methoxyphenyl)propan-2-yl]acetamide

• ChemBase ID: 312889
• Molecular Formular: C25H21F4N3O3
• Molecular Mass: 487.4461528
• Monoisotopic Mass: 487.15190443
• SMILES: c1(ccc2c(c1)cnn2c1ccc(cc1)F)O[C@@H]([C@@H](NC(=O)C(F)(F)F)C)c1cccc(c1)OC
• Canonical SMILES: COc1cccc(c1)[C@H]([C@@H](NC(=O)C(F)(F)F)C)Oc1ccc2c(c1)cnn2c1ccc(cc1)F
• InChI: InChI=1S/C25H21F4N3O3/c1-15(31-24(33)25(27,28)29)23(16-4-3-5-20(12-16)34-2)35-21-10-11-22-17(13-21)14-30-32(22)19-8-6-18(26)7-9-19/h3-15,23H,1-2H3,(H,31,33)/t15-,23-/m0/s1
• InChIKey: FCNQMDSJHADDFT-WNSKOXEYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-N-[(1R,2S)-1-{[1-(4-fluorophenyl)-1H-indazol-5-yl]oxy}-1-(3-methoxyphenyl)propan-2-yl]acetamide
• IUPAC Traditional name: 2,2,2-trifluoro-N-[(1R,2S)-1-{[1-(4-fluorophenyl)indazol-5-yl]oxy}-1-(3-methoxyphenyl)propan-2-yl]acetamide
• Synonyms: AZD5423

Database IDs

• CAS Number: 1034148-04-3

CALCULATED PROPERTIES

• Acid pKa: 5.8716373
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.1270423
• LogD (pH = 7.4): 4.404974
• Log P: 5.2603083
• Molar Refractivity: 120.9956 cm^3
• Polarizability: 46.94481 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Free Base