(2R)-2-[(diaminomethylidene)amino]-N-{2-[4-(3-{2,3-dichloro-4-[(4-acetamidophenyl)methoxy]phenyl}-1-methyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl}-4-methylpentanamide

• ChemBase ID: 2284
• Molecular Formular: C33H42Cl2N8O4
• Molecular Mass: 685.64378
• Monoisotopic Mass: 684.27060722
• SMILES: CC(C)C[C@@H](N=C(N)N)C(=O)NCC(=O)N1CCC(CC1)c1cc(nn1C)c1c(Cl)c(Cl)c(OCc2ccc(NC(=O)C)cc2)cc1
• Canonical SMILES: CC(C[C@H](C(=O)NCC(=O)N1CCC(CC1)c1cc(nn1C)c1ccc(c(c1Cl)Cl)OCc1ccc(cc1)NC(=O)C)N=C(N)N)C
• InChI: InChI=1S/C33H42Cl2N8O4/c1-19(2)15-26(40-33(36)37)32(46)38-17-29(45)43-13-11-22(12-14-43)27-16-25(41-42(27)4)24-9-10-28(31(35)30(24)34)47-18-21-5-7-23(8-6-21)39-20(3)44/h5-10,16,19,22,26H,11-15,17-18H2,1-4H3,(H,38,46)(H,39,44)(H4,36,37,40)/t26-/m1/s1
• InChIKey: VCXMTWSYQSVWRK-AREMUKBSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[(diaminomethylidene)amino]-N-{2-[4-(3-{2,3-dichloro-4-[(4-acetamidophenyl)methoxy]phenyl}-1-methyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl}-4-methylpentanamide
• IUPAC Traditional name: (2R)-2-[(diaminomethylidene)amino]-N-{2-[4-(5-{2,3-dichloro-4-[(4-acetamidophenyl)methoxy]phenyl}-2-methylpyrazol-3-yl)piperidin-1-yl]-2-oxoethyl}-4-methylpentanamide
• Synonyms: SP4160

Database IDs

• PubChem SID: 160965737; 46506770
• PubChem CID: 656989

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.8016
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): 0.9949724
• LogD (pH = 7.4): 1.0602129
• Log P: 3.409595
• Molar Refractivity: 194.9679 cm^3
• Polarizability: 71.140045 Å^3
• Polar Surface Area: 169.96 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 4.72
• LOG S: -5.05
• Solubility (Water): 6.16e-03 g/l

DETAILS

DrugBank - DB02555

Drug information: experimental