tert-butyl N-(2H5)ethyl-N-{2-[(5-{[(3Z)-5-fluoro-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}-2,4-dimethyl-1H-pyrrol-3-yl)formamido]ethyl}carbamate

• ChemBase ID: 162563
• Molecular Formular: C25H31FN4O4
• Molecular Mass: 470.5364432
• Monoisotopic Mass: 470.23293371
• SMILES: c1cc2c(cc1F)/C(=C/c1c(c(c([nH]1)C)C(=O)NCCN(CC)C(=O)OC(C)(C)C)C)/C(=O)N2
• Canonical SMILES: CCN(C(=O)OC(C)(C)C)CCNC(=O)c1c(C)[nH]c(c1C)/C=C/1\C(=O)Nc2c1cc(F)cc2
• InChI: InChI=1S/C25H31FN4O4/c1-7-30(24(33)34-25(4,5)6)11-10-27-23(32)21-14(2)20(28-15(21)3)13-18-17-12-16(26)8-9-19(17)29-22(18)31/h8-9,12-13,28H,7,10-11H2,1-6H3,(H,27,32)(H,29,31)/b18-13-
• InChIKey: GJJVBOSWZGYOFA-AQTBWJFISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(^2H₅)ethyl-N-{2-[(5-{[(3Z)-5-fluoro-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}-2,4-dimethyl-1H-pyrrol-3-yl)formamido]ethyl}carbamate
• IUPAC Traditional name: tert-butyl N-(^2H₅)ethyl-N-{2-[(5-{[(3Z)-5-fluoro-2-oxo-1H-indol-3-ylidene]methyl}-2,4-dimethyl-1H-pyrrol-3-yl)formamido]ethyl}carbamate
• Synonyms: N-[2-(N-tert-Butoxycarbonylethylamino-d5)ethyl]-5-[(Z)-(5-fluoro-1,2-dihydro-2-oxo-3H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide; N-Boc-N-desethyl Sunitinib-d5

Database IDs

• CAS Number: 1246832-84-7
• PubChem SID: 162256698
• PubChem CID: 71314160

CALCULATED PROPERTIES

• Acid pKa: 11.461246
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.4707131
• LogD (pH = 7.4): 3.470678
• Log P: 3.470714
• Molar Refractivity: 131.2181 cm^3
• Polarizability: 48.0709 Å^3
• Polar Surface Area: 103.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B646297

An intermediate in the preparation of labelled Sunitinib (S820000) metabolites.