N-[[5-chloro-2-(methylaminomethyl)phenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide

C24H24ClF2N6O2+ — CID 59088787

About N-[[5-chloro-2-(methylaminomethyl)phenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide

N-[[5-chloro-2-(methylaminomethyl)phenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide (PubChem CID 59088787) has the molecular formula C24H24ClF2N6O2+ and a molecular weight of 501.95 g/mol. Its IUPAC name is N-[[5-chloro-2-(methylaminomethyl)phenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[[5-chloro-2-(methylaminomethyl)phenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide
• PubChem CID: 59088787
• Molecular Formula: C24H24ClF2N6O2+
• Molecular Weight: 501.95 g/mol
• Exact Mass: 501.16
• IUPAC Name: N-[[5-chloro-2-(methylaminomethyl)phenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide
• SMILES: CNCc1ccc(Cl)cc1CNC(=O)Cc1c(C#N)ccc(NCC(F)(F)c2ccccn2)[n+]1O
• InChI: InChI=1S/C24H23ClF2N6O2/c1-29-13-17-5-7-19(25)10-18(17)14-31-23(34)11-20-16(12-28)6-8-22(33(20)35)32-15-24(26,27)21-4-2-3-9-30-21/h2-10,29,35H,11,13-15H2,1H3,(H,31,34)/p+1
• InChIKey: NQSNZQVGFAPMBI-UHFFFAOYSA-O
• XLogP: 2.91
• TPSA: 113.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.95
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide?

The IUPAC name of N-[[5-chloro-2-(methylaminomethyl)phenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide (CID 59088787) is N-[[5-chloro-2-(methylaminomethyl)phenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide.

What is the SMILES notation for N-[[5-chloro-2-(methylaminomethyl)phenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide?

The canonical SMILES for N-[[5-chloro-2-(methylaminomethyl)phenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide is CNCc1ccc(Cl)cc1CNC(=O)Cc1c(C#N)ccc(NCC(F)(F)c2ccccn2)[n+]1O.

What is the InChIKey of N-[[5-chloro-2-(methylaminomethyl)phenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide?

The InChIKey is NQSNZQVGFAPMBI-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H23ClF2N6O2/c1-29-13-17-5-7-19(25)10-18(17)14-31-23(34)11-20-16(12-28)6-8-22(33(20)35)32-15-24(26,27)21-4-2-3-9-30-21/h2-10,29,35H,11,13-15H2,1H3,(H,31,34)/p+1.

What are the key properties of N-[[5-chloro-2-(methylaminomethyl)phenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide?

N-[[5-chloro-2-(methylaminomethyl)phenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide has a molecular weight of 501.95 g/mol, XLogP of 2.91, 10 rotatable bonds, 4 hydrogen bond donors, and 6 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-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide is sourced from PubChem (CID 59088787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).