2-methyl-1-{[2-methyl-3-(trifluoromethyl)phenyl]methyl}-6-(morpholin-4-yl)-1H-1,3-benzodiazole-4-carboxylic acid

• ChemBase ID: 312879
• Molecular Formular: C22H22F3N3O3
• Molecular Mass: 433.4235896
• Monoisotopic Mass: 433.16132624
• SMILES: c1c(cc2c(c1C(=O)O)nc(n2Cc1cccc(c1C)C(F)(F)F)C)N1CCOCC1
• Canonical SMILES: OC(=O)c1cc(cc2c1nc(n2Cc1cccc(c1C)C(F)(F)F)C)N1CCOCC1
• InChI: InChI=1S/C22H22F3N3O3/c1-13-15(4-3-5-18(13)22(23,24)25)12-28-14(2)26-20-17(21(29)30)10-16(11-19(20)28)27-6-8-31-9-7-27/h3-5,10-11H,6-9,12H2,1-2H3,(H,29,30)
• InChIKey: XTKLTGBKIDQGQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-{[2-methyl-3-(trifluoromethyl)phenyl]methyl}-6-(morpholin-4-yl)-1H-1,3-benzodiazole-4-carboxylic acid
• IUPAC Traditional name: 2-methyl-1-{[2-methyl-3-(trifluoromethyl)phenyl]methyl}-6-(morpholin-4-yl)-1,3-benzodiazole-4-carboxylic acid
• Synonyms: GSK2636771

Database IDs

• CAS Number: 1372540-25-4

CALCULATED PROPERTIES

• Acid pKa: 2.7906651
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6300397
• LogD (pH = 7.4): 2.0437539
• Log P: 2.6424212
• Molar Refractivity: 110.6927 cm^3
• Polarizability: 41.364826 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: PI3K

Product Information

• Salt Data: Free Base