N-[5-[2-ethoxy-6-(2-methyl-4-pyridinyl)-4-pyridinyl]-2-fluoro-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;formamide

C28H25F4N5O3 — CID 168929574

About N-[5-[2-ethoxy-6-(2-methyl-4-pyridinyl)-4-pyridinyl]-2-fluoro-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;formamide

N-[5-[2-ethoxy-6-(2-methyl-4-pyridinyl)-4-pyridinyl]-2-fluoro-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;formamide (PubChem CID 168929574) has the molecular formula C28H25F4N5O3 and a molecular weight of 555.53 g/mol. Its IUPAC name is N-[5-[2-ethoxy-6-(2-methyl-4-pyridinyl)-4-pyridinyl]-2-fluoro-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;formamide.

Molecular Properties

• Compound Name: N-[5-[2-ethoxy-6-(2-methyl-4-pyridinyl)-4-pyridinyl]-2-fluoro-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;formamide
• PubChem CID: 168929574
• Molecular Formula: C28H25F4N5O3
• Molecular Weight: 555.53 g/mol
• Exact Mass: 555.19
• IUPAC Name: N-[5-[2-ethoxy-6-(2-methyl-4-pyridinyl)-4-pyridinyl]-2-fluoro-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;formamide
• SMILES: CCOc1cc(-c2cc(NC(=O)c3ccnc(C(F)(F)F)c3)c(F)cc2C)cc(-c2ccnc(C)c2)n1.NC=O
• InChI: InChI=1S/C27H22F4N4O2.CH3NO/c1-4-37-25-13-19(11-22(34-25)17-5-7-32-16(3)10-17)20-14-23(21(28)9-15(20)2)35-26(36)18-6-8-33-24(12-18)27(29,30)31;2-1-3/h5-14H,4H2,1-3H3,(H,35,36);1H,(H2,2,3)
• InChIKey: WKQDMDLIEOKPQX-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 120.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.53
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-ethoxy-6-(2-methyl-4-pyridinyl)-4-pyridinyl]-2-fluoro-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;formamide?

The IUPAC name of N-[5-[2-ethoxy-6-(2-methyl-4-pyridinyl)-4-pyridinyl]-2-fluoro-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;formamide (CID 168929574) is N-[5-[2-ethoxy-6-(2-methyl-4-pyridinyl)-4-pyridinyl]-2-fluoro-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;formamide.

What is the SMILES notation for N-[5-[2-ethoxy-6-(2-methyl-4-pyridinyl)-4-pyridinyl]-2-fluoro-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;formamide?

The canonical SMILES for N-[5-[2-ethoxy-6-(2-methyl-4-pyridinyl)-4-pyridinyl]-2-fluoro-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;formamide is CCOc1cc(-c2cc(NC(=O)c3ccnc(C(F)(F)F)c3)c(F)cc2C)cc(-c2ccnc(C)c2)n1.NC=O.

What is the InChIKey of N-[5-[2-ethoxy-6-(2-methyl-4-pyridinyl)-4-pyridinyl]-2-fluoro-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;formamide?

The InChIKey is WKQDMDLIEOKPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F4N4O2.CH3NO/c1-4-37-25-13-19(11-22(34-25)17-5-7-32-16(3)10-17)20-14-23(21(28)9-15(20)2)35-26(36)18-6-8-33-24(12-18)27(29,30)31;2-1-3/h5-14H,4H2,1-3H3,(H,35,36);1H,(H2,2,3).

What are the key properties of N-[5-[2-ethoxy-6-(2-methyl-4-pyridinyl)-4-pyridinyl]-2-fluoro-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;formamide?

N-[5-[2-ethoxy-6-(2-methyl-4-pyridinyl)-4-pyridinyl]-2-fluoro-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;formamide has a molecular weight of 555.53 g/mol, XLogP of 5.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-ethoxy-6-(2-methyl-4-pyridinyl)-4-pyridinyl]-2-fluoro-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;formamide is sourced from PubChem (CID 168929574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).