N-[4-amino-2-fluoro-5-[2-[methyl-[1-[3-methyl-1-[5-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzimidazol-4-yl]piperidin-4-yl]amino]ethyliminomethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide

C36H41F4N9O4 — CID 164567132

About N-[4-amino-2-fluoro-5-[2-[methyl-[1-[3-methyl-1-[5-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzimidazol-4-yl]piperidin-4-yl]amino]ethyliminomethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[4-amino-2-fluoro-5-[2-[methyl-[1-[3-methyl-1-[5-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzimidazol-4-yl]piperidin-4-yl]amino]ethyliminomethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 164567132) has the molecular formula C36H41F4N9O4 and a molecular weight of 739.78 g/mol. Its IUPAC name is N-[4-amino-2-fluoro-5-[2-[methyl-[1-[3-methyl-1-[5-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzimidazol-4-yl]piperidin-4-yl]amino]ethyliminomethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-amino-2-fluoro-5-[2-[methyl-[1-[3-methyl-1-[5-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzimidazol-4-yl]piperidin-4-yl]amino]ethyliminomethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide
• PubChem CID: 164567132
• Molecular Formula: C36H41F4N9O4
• Molecular Weight: 739.78 g/mol
• Exact Mass: 739.32
• IUPAC Name: N-[4-amino-2-fluoro-5-[2-[methyl-[1-[3-methyl-1-[5-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzimidazol-4-yl]piperidin-4-yl]amino]ethyliminomethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide
• SMILES: CNC(=O)CCC(C=O)n1c(=O)n(C)c2c(N3CCC(N(C)CC/N=C/c4cc(NC(=O)c5cccc(C(F)(F)F)n5)c(F)cc4N)CC3)cccc21
• InChI: InChI=1S/C36H41F4N9O4/c1-42-32(51)11-10-24(21-50)49-30-8-5-7-29(33(30)47(3)35(49)53)48-15-12-23(13-16-48)46(2)17-14-43-20-22-18-28(25(37)19-26(22)41)45-34(52)27-6-4-9-31(44-27)36(38,39)40/h4-9,18-21,23-24H,10-17,41H2,1-3H3,(H,42,51)(H,45,52)/b43-20+
• InChIKey: ZRJFCOQARMNMAQ-PZUSPJSTSA-N
• XLogP: 4.01
• TPSA: 159.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.78
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-2-fluoro-5-[2-[methyl-[1-[3-methyl-1-[5-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzimidazol-4-yl]piperidin-4-yl]amino]ethyliminomethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The IUPAC name of N-[4-amino-2-fluoro-5-[2-[methyl-[1-[3-methyl-1-[5-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzimidazol-4-yl]piperidin-4-yl]amino]ethyliminomethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 164567132) is N-[4-amino-2-fluoro-5-[2-[methyl-[1-[3-methyl-1-[5-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzimidazol-4-yl]piperidin-4-yl]amino]ethyliminomethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide.

What is the SMILES notation for N-[4-amino-2-fluoro-5-[2-[methyl-[1-[3-methyl-1-[5-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzimidazol-4-yl]piperidin-4-yl]amino]ethyliminomethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The canonical SMILES for N-[4-amino-2-fluoro-5-[2-[methyl-[1-[3-methyl-1-[5-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzimidazol-4-yl]piperidin-4-yl]amino]ethyliminomethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide is CNC(=O)CCC(C=O)n1c(=O)n(C)c2c(N3CCC(N(C)CC/N=C/c4cc(NC(=O)c5cccc(C(F)(F)F)n5)c(F)cc4N)CC3)cccc21.

What is the InChIKey of N-[4-amino-2-fluoro-5-[2-[methyl-[1-[3-methyl-1-[5-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzimidazol-4-yl]piperidin-4-yl]amino]ethyliminomethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The InChIKey is ZRJFCOQARMNMAQ-PZUSPJSTSA-N. The full InChI is InChI=1S/C36H41F4N9O4/c1-42-32(51)11-10-24(21-50)49-30-8-5-7-29(33(30)47(3)35(49)53)48-15-12-23(13-16-48)46(2)17-14-43-20-22-18-28(25(37)19-26(22)41)45-34(52)27-6-4-9-31(44-27)36(38,39)40/h4-9,18-21,23-24H,10-17,41H2,1-3H3,(H,42,51)(H,45,52)/b43-20+.

What are the key properties of N-[4-amino-2-fluoro-5-[2-[methyl-[1-[3-methyl-1-[5-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzimidazol-4-yl]piperidin-4-yl]amino]ethyliminomethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide?

N-[4-amino-2-fluoro-5-[2-[methyl-[1-[3-methyl-1-[5-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzimidazol-4-yl]piperidin-4-yl]amino]ethyliminomethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 739.78 g/mol, XLogP of 4.01, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-amino-2-fluoro-5-[2-[methyl-[1-[3-methyl-1-[5-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzimidazol-4-yl]piperidin-4-yl]amino]ethyliminomethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 164567132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).