N-[[5-chloro-2-(methylaminomethyl)phenyl]methyl]-2-[3-cyano-6-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]imino-1-hydroxy-2-pyridinyl]acetamide

C24H23ClF2N6O3 — CID 10391848

About N-[[5-chloro-2-(methylaminomethyl)phenyl]methyl]-2-[3-cyano-6-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]imino-1-hydroxy-2-pyridinyl]acetamide

N-[[5-chloro-2-(methylaminomethyl)phenyl]methyl]-2-[3-cyano-6-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]imino-1-hydroxy-2-pyridinyl]acetamide (PubChem CID 10391848) has the molecular formula C24H23ClF2N6O3 and a molecular weight of 516.94 g/mol. Its IUPAC name is N-[[5-chloro-2-(methylaminomethyl)phenyl]methyl]-2-[3-cyano-6-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]imino-1-hydroxy-2-pyridinyl]acetamide.

Molecular Properties

• Compound Name: N-[[5-chloro-2-(methylaminomethyl)phenyl]methyl]-2-[3-cyano-6-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]imino-1-hydroxy-2-pyridinyl]acetamide
• PubChem CID: 10391848
• Molecular Formula: C24H23ClF2N6O3
• Molecular Weight: 516.94 g/mol
• Exact Mass: 516.15
• IUPAC Name: N-[[5-chloro-2-(methylaminomethyl)phenyl]methyl]-2-[3-cyano-6-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]imino-1-hydroxy-2-pyridinyl]acetamide
• SMILES: CNCc1ccc(Cl)cc1CNC(=O)Cc1c(C#N)cc/c(=N\CC(F)(F)c2cccc[n+]2[O-])n1O
• InChI: InChI=1S/C24H23ClF2N6O3/c1-29-13-17-5-7-19(25)10-18(17)14-30-23(34)11-20-16(12-28)6-8-22(33(20)36)31-15-24(26,27)21-4-2-3-9-32(21)35/h2-10,29,36H,11,13-15H2,1H3,(H,30,34)/b31-22+
• InChIKey: AJNHXKMFZWOLPB-DFKUXCBWSA-N
• XLogP: 2.15
• TPSA: 129.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.94
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-(methylaminomethyl)phenyl]methyl]-2-[3-cyano-6-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]imino-1-hydroxy-2-pyridinyl]acetamide?

The IUPAC name of N-[[5-chloro-2-(methylaminomethyl)phenyl]methyl]-2-[3-cyano-6-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]imino-1-hydroxy-2-pyridinyl]acetamide (CID 10391848) is N-[[5-chloro-2-(methylaminomethyl)phenyl]methyl]-2-[3-cyano-6-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]imino-1-hydroxy-2-pyridinyl]acetamide.

What is the SMILES notation for N-[[5-chloro-2-(methylaminomethyl)phenyl]methyl]-2-[3-cyano-6-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]imino-1-hydroxy-2-pyridinyl]acetamide?

The canonical SMILES for N-[[5-chloro-2-(methylaminomethyl)phenyl]methyl]-2-[3-cyano-6-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]imino-1-hydroxy-2-pyridinyl]acetamide is CNCc1ccc(Cl)cc1CNC(=O)Cc1c(C#N)cc/c(=N\CC(F)(F)c2cccc[n+]2[O-])n1O.

What is the InChIKey of N-[[5-chloro-2-(methylaminomethyl)phenyl]methyl]-2-[3-cyano-6-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]imino-1-hydroxy-2-pyridinyl]acetamide?

The InChIKey is AJNHXKMFZWOLPB-DFKUXCBWSA-N. The full InChI is InChI=1S/C24H23ClF2N6O3/c1-29-13-17-5-7-19(25)10-18(17)14-30-23(34)11-20-16(12-28)6-8-22(33(20)36)31-15-24(26,27)21-4-2-3-9-32(21)35/h2-10,29,36H,11,13-15H2,1H3,(H,30,34)/b31-22+.

What are the key properties of N-[[5-chloro-2-(methylaminomethyl)phenyl]methyl]-2-[3-cyano-6-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]imino-1-hydroxy-2-pyridinyl]acetamide?

N-[[5-chloro-2-(methylaminomethyl)phenyl]methyl]-2-[3-cyano-6-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]imino-1-hydroxy-2-pyridinyl]acetamide has a molecular weight of 516.94 g/mol, XLogP of 2.15, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-chloro-2-(methylaminomethyl)phenyl]methyl]-2-[3-cyano-6-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]imino-1-hydroxy-2-pyridinyl]acetamide is sourced from PubChem (CID 10391848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).