N-[(1R)-1-[6-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-3-yl]ethyl]-2-(2,4-difluorophenyl)-6-(2,2,2-trifluoro-1-hydroxyethyl)pyridine-4-carboxamide

C23H18F7N3O3 — CID 86657034

About N-[(1R)-1-[6-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-3-yl]ethyl]-2-(2,4-difluorophenyl)-6-(2,2,2-trifluoro-1-hydroxyethyl)pyridine-4-carboxamide

N-[(1R)-1-[6-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-3-yl]ethyl]-2-(2,4-difluorophenyl)-6-(2,2,2-trifluoro-1-hydroxyethyl)pyridine-4-carboxamide (PubChem CID 86657034) has the molecular formula C23H18F7N3O3 and a molecular weight of 517.40 g/mol. Its IUPAC name is N-[(1R)-1-[6-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-3-yl]ethyl]-2-(2,4-difluorophenyl)-6-(2,2,2-trifluoro-1-hydroxyethyl)pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[6-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-3-yl]ethyl]-2-(2,4-difluorophenyl)-6-(2,2,2-trifluoro-1-hydroxyethyl)pyridine-4-carboxamide
• PubChem CID: 86657034
• Molecular Formula: C23H18F7N3O3
• Molecular Weight: 517.40 g/mol
• Exact Mass: 517.12
• IUPAC Name: N-[(1R)-1-[6-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-3-yl]ethyl]-2-(2,4-difluorophenyl)-6-(2,2,2-trifluoro-1-hydroxyethyl)pyridine-4-carboxamide
• SMILES: C[C@@H](NC(=O)c1cc(-c2ccc(F)cc2F)nc(C(O)C(F)(F)F)c1)c1ccc(C(C)(F)F)[n+]([O-])c1
• InChI: InChI=1S/C23H18F7N3O3/c1-11(12-3-6-19(22(2,26)27)33(36)10-12)31-21(35)13-7-17(15-5-4-14(24)9-16(15)25)32-18(8-13)20(34)23(28,29)30/h3-11,20,34H,1-2H3,(H,31,35)/t11-,20?/m1/s1
• InChIKey: CXLOGRDJRUAYEX-UAPALYRASA-N
• XLogP: 4.86
• TPSA: 89.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.40
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[6-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-3-yl]ethyl]-2-(2,4-difluorophenyl)-6-(2,2,2-trifluoro-1-hydroxyethyl)pyridine-4-carboxamide?

The IUPAC name of N-[(1R)-1-[6-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-3-yl]ethyl]-2-(2,4-difluorophenyl)-6-(2,2,2-trifluoro-1-hydroxyethyl)pyridine-4-carboxamide (CID 86657034) is N-[(1R)-1-[6-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-3-yl]ethyl]-2-(2,4-difluorophenyl)-6-(2,2,2-trifluoro-1-hydroxyethyl)pyridine-4-carboxamide.

What is the SMILES notation for N-[(1R)-1-[6-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-3-yl]ethyl]-2-(2,4-difluorophenyl)-6-(2,2,2-trifluoro-1-hydroxyethyl)pyridine-4-carboxamide?

The canonical SMILES for N-[(1R)-1-[6-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-3-yl]ethyl]-2-(2,4-difluorophenyl)-6-(2,2,2-trifluoro-1-hydroxyethyl)pyridine-4-carboxamide is C[C@@H](NC(=O)c1cc(-c2ccc(F)cc2F)nc(C(O)C(F)(F)F)c1)c1ccc(C(C)(F)F)[n+]([O-])c1.

What is the InChIKey of N-[(1R)-1-[6-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-3-yl]ethyl]-2-(2,4-difluorophenyl)-6-(2,2,2-trifluoro-1-hydroxyethyl)pyridine-4-carboxamide?

The InChIKey is CXLOGRDJRUAYEX-UAPALYRASA-N. The full InChI is InChI=1S/C23H18F7N3O3/c1-11(12-3-6-19(22(2,26)27)33(36)10-12)31-21(35)13-7-17(15-5-4-14(24)9-16(15)25)32-18(8-13)20(34)23(28,29)30/h3-11,20,34H,1-2H3,(H,31,35)/t11-,20?/m1/s1.

What are the key properties of N-[(1R)-1-[6-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-3-yl]ethyl]-2-(2,4-difluorophenyl)-6-(2,2,2-trifluoro-1-hydroxyethyl)pyridine-4-carboxamide?

N-[(1R)-1-[6-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-3-yl]ethyl]-2-(2,4-difluorophenyl)-6-(2,2,2-trifluoro-1-hydroxyethyl)pyridine-4-carboxamide has a molecular weight of 517.40 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[6-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-3-yl]ethyl]-2-(2,4-difluorophenyl)-6-(2,2,2-trifluoro-1-hydroxyethyl)pyridine-4-carboxamide is sourced from PubChem (CID 86657034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).