methyl N-[(2S)-1-({4-[3-(5-chloro-2-fluoro-3-methanesulfonamidophenyl)-1-(propan-2-yl)-1H-pyrazol-4-yl]pyrimidin-2-yl}amino)propan-2-yl]carbamate

• ChemBase ID: 313190
• Molecular Formular: C22H27ClFN7O4S
• Molecular Mass: 540.0106832
• Monoisotopic Mass: 539.15177928
• SMILES: C(=O)(N[C@H](CNc1nc(ccn1)c1c(nn(c1)C(C)C)c1c(c(cc(c1)Cl)NS(=O)(=O)C)F)C)OC
• Canonical SMILES: COC(=O)N[C@H](CNc1nccc(n1)c1cn(nc1c1cc(Cl)cc(c1F)NS(=O)(=O)C)C(C)C)C
• InChI: InChI=1S/C22H27ClFN7O4S/c1-12(2)31-11-16(17-6-7-25-21(28-17)26-10-13(3)27-22(32)35-4)20(29-31)15-8-14(23)9-18(19(15)24)30-36(5,33)34/h6-9,11-13,30H,10H2,1-5H3,(H,27,32)(H,25,26,28)/t13-/m0/s1
• InChIKey: CMJCXYNUCSMDBY-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl N-[(2S)-1-({4-[3-(5-chloro-2-fluoro-3-methanesulfonamidophenyl)-1-(propan-2-yl)-1H-pyrazol-4-yl]pyrimidin-2-yl}amino)propan-2-yl]carbamate
• IUPAC Traditional name: methyl N-[(2S)-1-({4-[3-(5-chloro-2-fluoro-3-methanesulfonamidophenyl)-1-isopropylpyrazol-4-yl]pyrimidin-2-yl}amino)propan-2-yl]carbamate
• Synonyms: LGX818

Database IDs

• CAS Number: 1269440-17-6

CALCULATED PROPERTIES

• Acid pKa: 6.752511
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 2.6238606
• LogD (pH = 7.4): 2.088517
• Log P: 2.6463087
• Molar Refractivity: 145.6017 cm^3
• Polarizability: 53.70305 Å^3
• Polar Surface Area: 140.13 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: Raf

Product Information

• Salt Data: Free Base