N-[[4-[4-(dimethylaminomethylideneamino)-2-oxo-1-(1,1,1-trifluoropropan-2-yl)imidazo[4,5-c]pyridin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide

C27H26F4N6O3 — CID 163288184

About N-[[4-[4-(dimethylaminomethylideneamino)-2-oxo-1-(1,1,1-trifluoropropan-2-yl)imidazo[4,5-c]pyridin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide

N-[[4-[4-(dimethylaminomethylideneamino)-2-oxo-1-(1,1,1-trifluoropropan-2-yl)imidazo[4,5-c]pyridin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide (PubChem CID 163288184) has the molecular formula C27H26F4N6O3 and a molecular weight of 558.54 g/mol. Its IUPAC name is N-[[4-[4-(dimethylaminomethylideneamino)-2-oxo-1-(1,1,1-trifluoropropan-2-yl)imidazo[4,5-c]pyridin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide.

Molecular Properties

• Compound Name: N-[[4-[4-(dimethylaminomethylideneamino)-2-oxo-1-(1,1,1-trifluoropropan-2-yl)imidazo[4,5-c]pyridin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
• PubChem CID: 163288184
• Molecular Formula: C27H26F4N6O3
• Molecular Weight: 558.54 g/mol
• Exact Mass: 558.20
• IUPAC Name: N-[[4-[4-(dimethylaminomethylideneamino)-2-oxo-1-(1,1,1-trifluoropropan-2-yl)imidazo[4,5-c]pyridin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
• SMILES: COc1ccc(F)cc1C(=O)NCc1ccc(-n2c(=O)n(C(C)C(F)(F)F)c3ccnc(/N=C/N(C)C)c32)cc1
• InChI: InChI=1S/C27H26F4N6O3/c1-16(27(29,30)31)36-21-11-12-32-24(34-15-35(2)3)23(21)37(26(36)39)19-8-5-17(6-9-19)14-33-25(38)20-13-18(28)7-10-22(20)40-4/h5-13,15-16H,14H2,1-4H3,(H,33,38)/b34-15+
• InChIKey: FJMUTGQXUHTGAQ-PUHLOBNQSA-N
• XLogP: 4.61
• TPSA: 93.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.54
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-(dimethylaminomethylideneamino)-2-oxo-1-(1,1,1-trifluoropropan-2-yl)imidazo[4,5-c]pyridin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide?

The IUPAC name of N-[[4-[4-(dimethylaminomethylideneamino)-2-oxo-1-(1,1,1-trifluoropropan-2-yl)imidazo[4,5-c]pyridin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide (CID 163288184) is N-[[4-[4-(dimethylaminomethylideneamino)-2-oxo-1-(1,1,1-trifluoropropan-2-yl)imidazo[4,5-c]pyridin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide.

What is the SMILES notation for N-[[4-[4-(dimethylaminomethylideneamino)-2-oxo-1-(1,1,1-trifluoropropan-2-yl)imidazo[4,5-c]pyridin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide?

The canonical SMILES for N-[[4-[4-(dimethylaminomethylideneamino)-2-oxo-1-(1,1,1-trifluoropropan-2-yl)imidazo[4,5-c]pyridin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide is COc1ccc(F)cc1C(=O)NCc1ccc(-n2c(=O)n(C(C)C(F)(F)F)c3ccnc(/N=C/N(C)C)c32)cc1.

What is the InChIKey of N-[[4-[4-(dimethylaminomethylideneamino)-2-oxo-1-(1,1,1-trifluoropropan-2-yl)imidazo[4,5-c]pyridin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide?

The InChIKey is FJMUTGQXUHTGAQ-PUHLOBNQSA-N. The full InChI is InChI=1S/C27H26F4N6O3/c1-16(27(29,30)31)36-21-11-12-32-24(34-15-35(2)3)23(21)37(26(36)39)19-8-5-17(6-9-19)14-33-25(38)20-13-18(28)7-10-22(20)40-4/h5-13,15-16H,14H2,1-4H3,(H,33,38)/b34-15+.

What are the key properties of N-[[4-[4-(dimethylaminomethylideneamino)-2-oxo-1-(1,1,1-trifluoropropan-2-yl)imidazo[4,5-c]pyridin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide?

N-[[4-[4-(dimethylaminomethylideneamino)-2-oxo-1-(1,1,1-trifluoropropan-2-yl)imidazo[4,5-c]pyridin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide has a molecular weight of 558.54 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[4-(dimethylaminomethylideneamino)-2-oxo-1-(1,1,1-trifluoropropan-2-yl)imidazo[4,5-c]pyridin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide is sourced from PubChem (CID 163288184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).