2-[3-chloro-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide

C23H20Cl2F2N7O2+ — CID 59088794

About 2-[3-chloro-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide

2-[3-chloro-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide (PubChem CID 59088794) has the molecular formula C23H20Cl2F2N7O2+ and a molecular weight of 535.36 g/mol. Its IUPAC name is 2-[3-chloro-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[3-chloro-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide
• PubChem CID: 59088794
• Molecular Formula: C23H20Cl2F2N7O2+
• Molecular Weight: 535.36 g/mol
• Exact Mass: 534.10
• IUPAC Name: 2-[3-chloro-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide
• SMILES: O=C(Cc1c(Cl)ccc(NCC(F)(F)c2ccccn2)[n+]1O)NCc1cc(Cl)ccc1-n1cncn1
• InChI: InChI=1S/C23H19Cl2F2N7O2/c24-16-4-6-18(33-14-28-13-32-33)15(9-16)11-30-22(35)10-19-17(25)5-7-21(34(19)36)31-12-23(26,27)20-3-1-2-8-29-20/h1-9,13-14,36H,10-12H2,(H,30,35)/p+1
• InChIKey: HAUKJJBOHYHHNJ-UHFFFAOYSA-O
• XLogP: 3.56
• TPSA: 108.84 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	535.36
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 2-[3-chloro-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide?

The IUPAC name of 2-[3-chloro-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide (CID 59088794) is 2-[3-chloro-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide.

What is the SMILES notation for 2-[3-chloro-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide?

The canonical SMILES for 2-[3-chloro-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide is O=C(Cc1c(Cl)ccc(NCC(F)(F)c2ccccn2)[n+]1O)NCc1cc(Cl)ccc1-n1cncn1.

What is the InChIKey of 2-[3-chloro-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide?

The InChIKey is HAUKJJBOHYHHNJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H19Cl2F2N7O2/c24-16-4-6-18(33-14-28-13-32-33)15(9-16)11-30-22(35)10-19-17(25)5-7-21(34(19)36)31-12-23(26,27)20-3-1-2-8-29-20/h1-9,13-14,36H,10-12H2,(H,30,35)/p+1.

What are the key properties of 2-[3-chloro-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide?

2-[3-chloro-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide has a molecular weight of 535.36 g/mol, XLogP of 3.56, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-chloro-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide is sourced from PubChem (CID 59088794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).