N-[3-fluoro-4-[[2-(2-iminoethyl)-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxy]phenyl]-1-(4-fluorophenyl)-6-methyl-2-oxopyridine-3-carboxamide

C30H24F2N6O3 — CID 123500318

About N-[3-fluoro-4-[[2-(2-iminoethyl)-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxy]phenyl]-1-(4-fluorophenyl)-6-methyl-2-oxopyridine-3-carboxamide

N-[3-fluoro-4-[[2-(2-iminoethyl)-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxy]phenyl]-1-(4-fluorophenyl)-6-methyl-2-oxopyridine-3-carboxamide (PubChem CID 123500318) has the molecular formula C30H24F2N6O3 and a molecular weight of 554.56 g/mol. Its IUPAC name is N-[3-fluoro-4-[[2-(2-iminoethyl)-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxy]phenyl]-1-(4-fluorophenyl)-6-methyl-2-oxopyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-fluoro-4-[[2-(2-iminoethyl)-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxy]phenyl]-1-(4-fluorophenyl)-6-methyl-2-oxopyridine-3-carboxamide
• PubChem CID: 123500318
• Molecular Formula: C30H24F2N6O3
• Molecular Weight: 554.56 g/mol
• Exact Mass: 554.19
• IUPAC Name: N-[3-fluoro-4-[[2-(2-iminoethyl)-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxy]phenyl]-1-(4-fluorophenyl)-6-methyl-2-oxopyridine-3-carboxamide
• SMILES: [H]/N=C/Cc1ncc(-c2cn(C)cn2)cc1Oc1ccc(NC(=O)c2ccc(C)n(-c3ccc(F)cc3)c2=O)cc1F
• InChI: InChI=1S/C30H24F2N6O3/c1-18-3-9-23(30(40)38(18)22-7-4-20(31)5-8-22)29(39)36-21-6-10-27(24(32)14-21)41-28-13-19(15-34-25(28)11-12-33)26-16-37(2)17-35-26/h3-10,12-17,33H,11H2,1-2H3,(H,36,39)/b33-12+
• InChIKey: AWTJOLBNZAAVDR-RVDKCFQWSA-N
• XLogP: 5.46
• TPSA: 114.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.56
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[[2-(2-iminoethyl)-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxy]phenyl]-1-(4-fluorophenyl)-6-methyl-2-oxopyridine-3-carboxamide?

The IUPAC name of N-[3-fluoro-4-[[2-(2-iminoethyl)-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxy]phenyl]-1-(4-fluorophenyl)-6-methyl-2-oxopyridine-3-carboxamide (CID 123500318) is N-[3-fluoro-4-[[2-(2-iminoethyl)-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxy]phenyl]-1-(4-fluorophenyl)-6-methyl-2-oxopyridine-3-carboxamide.

What is the SMILES notation for N-[3-fluoro-4-[[2-(2-iminoethyl)-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxy]phenyl]-1-(4-fluorophenyl)-6-methyl-2-oxopyridine-3-carboxamide?

The canonical SMILES for N-[3-fluoro-4-[[2-(2-iminoethyl)-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxy]phenyl]-1-(4-fluorophenyl)-6-methyl-2-oxopyridine-3-carboxamide is [H]/N=C/Cc1ncc(-c2cn(C)cn2)cc1Oc1ccc(NC(=O)c2ccc(C)n(-c3ccc(F)cc3)c2=O)cc1F.

What is the InChIKey of N-[3-fluoro-4-[[2-(2-iminoethyl)-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxy]phenyl]-1-(4-fluorophenyl)-6-methyl-2-oxopyridine-3-carboxamide?

The InChIKey is AWTJOLBNZAAVDR-RVDKCFQWSA-N. The full InChI is InChI=1S/C30H24F2N6O3/c1-18-3-9-23(30(40)38(18)22-7-4-20(31)5-8-22)29(39)36-21-6-10-27(24(32)14-21)41-28-13-19(15-34-25(28)11-12-33)26-16-37(2)17-35-26/h3-10,12-17,33H,11H2,1-2H3,(H,36,39)/b33-12+.

What are the key properties of N-[3-fluoro-4-[[2-(2-iminoethyl)-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxy]phenyl]-1-(4-fluorophenyl)-6-methyl-2-oxopyridine-3-carboxamide?

N-[3-fluoro-4-[[2-(2-iminoethyl)-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxy]phenyl]-1-(4-fluorophenyl)-6-methyl-2-oxopyridine-3-carboxamide has a molecular weight of 554.56 g/mol, XLogP of 5.46, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-4-[[2-(2-iminoethyl)-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxy]phenyl]-1-(4-fluorophenyl)-6-methyl-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 123500318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).