(2S)-N1-{4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl}pyrrolidine-1,2-dicarboxamide

• ChemBase ID: 312751
• Molecular Formular: C19H22F3N5O2S
• Molecular Mass: 441.4704896
• Monoisotopic Mass: 441.14463063
• SMILES: N1([C@@H](CCC1)C(=O)N)C(=O)Nc1sc(c(n1)C)c1cc(ncc1)C(C(F)(F)F)(C)C
• Canonical SMILES: NC(=O)[C@@H]1CCCN1C(=O)Nc1nc(c(s1)c1ccnc(c1)C(C(F)(F)F)(C)C)C
• InChI: InChI=1S/C19H22F3N5O2S/c1-10-14(11-6-7-24-13(9-11)18(2,3)19(20,21)22)30-16(25-10)26-17(29)27-8-4-5-12(27)15(23)28/h6-7,9,12H,4-5,8H2,1-3H3,(H2,23,28)(H,25,26,29)/t12-/m0/s1
• InChIKey: STUWGJZDJHPWGZ-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N1-{4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl}pyrrolidine-1,2-dicarboxamide
• IUPAC Traditional name: (2S)-N1-{4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl}pyrrolidine-1,2-dicarboxamide
• Synonyms: BYL719

Database IDs

• CAS Number: 1217486-61-7

CALCULATED PROPERTIES

• Acid pKa: 10.593245
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8087049
• LogD (pH = 7.4): 2.8092878
• Log P: 2.809563
• Molar Refractivity: 105.8472 cm^3
• Polarizability: 40.416782 Å^3
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: PI3K

Product Information

• Salt Data: Free Base