2-[3-chloro-6-(2,2-difluoro-2-pyridin-2-ylethyl)imino-1-hydroxy-2-pyridinyl]-N-[[3-(1,2,4-triazol-1-yl)-2-pyridinyl]methyl]acetamide

C22H19ClF2N8O2 — CID 10481123

About 2-[3-chloro-6-(2,2-difluoro-2-pyridin-2-ylethyl)imino-1-hydroxy-2-pyridinyl]-N-[[3-(1,2,4-triazol-1-yl)-2-pyridinyl]methyl]acetamide

2-[3-chloro-6-(2,2-difluoro-2-pyridin-2-ylethyl)imino-1-hydroxy-2-pyridinyl]-N-[[3-(1,2,4-triazol-1-yl)-2-pyridinyl]methyl]acetamide (PubChem CID 10481123) has the molecular formula C22H19ClF2N8O2 and a molecular weight of 500.90 g/mol. Its IUPAC name is 2-[3-chloro-6-(2,2-difluoro-2-pyridin-2-ylethyl)imino-1-hydroxy-2-pyridinyl]-N-[[3-(1,2,4-triazol-1-yl)-2-pyridinyl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[3-chloro-6-(2,2-difluoro-2-pyridin-2-ylethyl)imino-1-hydroxy-2-pyridinyl]-N-[[3-(1,2,4-triazol-1-yl)-2-pyridinyl]methyl]acetamide
• PubChem CID: 10481123
• Molecular Formula: C22H19ClF2N8O2
• Molecular Weight: 500.90 g/mol
• Exact Mass: 500.13
• IUPAC Name: 2-[3-chloro-6-(2,2-difluoro-2-pyridin-2-ylethyl)imino-1-hydroxy-2-pyridinyl]-N-[[3-(1,2,4-triazol-1-yl)-2-pyridinyl]methyl]acetamide
• SMILES: O=C(Cc1c(Cl)cc/c(=N\CC(F)(F)c2ccccn2)n1O)NCc1ncccc1-n1cncn1
• InChI: InChI=1S/C22H19ClF2N8O2/c23-15-6-7-20(30-12-22(24,25)19-5-1-2-8-28-19)33(35)18(15)10-21(34)29-11-16-17(4-3-9-27-16)32-14-26-13-31-32/h1-9,13-14,35H,10-12H2,(H,29,34)/b30-20+
• InChIKey: WPOYTVFUYHZYMI-TWKHWXDSSA-N
• XLogP: 2.30
• TPSA: 123.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.90
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-6-(2,2-difluoro-2-pyridin-2-ylethyl)imino-1-hydroxy-2-pyridinyl]-N-[[3-(1,2,4-triazol-1-yl)-2-pyridinyl]methyl]acetamide?

The IUPAC name of 2-[3-chloro-6-(2,2-difluoro-2-pyridin-2-ylethyl)imino-1-hydroxy-2-pyridinyl]-N-[[3-(1,2,4-triazol-1-yl)-2-pyridinyl]methyl]acetamide (CID 10481123) is 2-[3-chloro-6-(2,2-difluoro-2-pyridin-2-ylethyl)imino-1-hydroxy-2-pyridinyl]-N-[[3-(1,2,4-triazol-1-yl)-2-pyridinyl]methyl]acetamide.

What is the SMILES notation for 2-[3-chloro-6-(2,2-difluoro-2-pyridin-2-ylethyl)imino-1-hydroxy-2-pyridinyl]-N-[[3-(1,2,4-triazol-1-yl)-2-pyridinyl]methyl]acetamide?

The canonical SMILES for 2-[3-chloro-6-(2,2-difluoro-2-pyridin-2-ylethyl)imino-1-hydroxy-2-pyridinyl]-N-[[3-(1,2,4-triazol-1-yl)-2-pyridinyl]methyl]acetamide is O=C(Cc1c(Cl)cc/c(=N\CC(F)(F)c2ccccn2)n1O)NCc1ncccc1-n1cncn1.

What is the InChIKey of 2-[3-chloro-6-(2,2-difluoro-2-pyridin-2-ylethyl)imino-1-hydroxy-2-pyridinyl]-N-[[3-(1,2,4-triazol-1-yl)-2-pyridinyl]methyl]acetamide?

The InChIKey is WPOYTVFUYHZYMI-TWKHWXDSSA-N. The full InChI is InChI=1S/C22H19ClF2N8O2/c23-15-6-7-20(30-12-22(24,25)19-5-1-2-8-28-19)33(35)18(15)10-21(34)29-11-16-17(4-3-9-27-16)32-14-26-13-31-32/h1-9,13-14,35H,10-12H2,(H,29,34)/b30-20+.

What are the key properties of 2-[3-chloro-6-(2,2-difluoro-2-pyridin-2-ylethyl)imino-1-hydroxy-2-pyridinyl]-N-[[3-(1,2,4-triazol-1-yl)-2-pyridinyl]methyl]acetamide?

2-[3-chloro-6-(2,2-difluoro-2-pyridin-2-ylethyl)imino-1-hydroxy-2-pyridinyl]-N-[[3-(1,2,4-triazol-1-yl)-2-pyridinyl]methyl]acetamide has a molecular weight of 500.90 g/mol, XLogP of 2.30, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-chloro-6-(2,2-difluoro-2-pyridin-2-ylethyl)imino-1-hydroxy-2-pyridinyl]-N-[[3-(1,2,4-triazol-1-yl)-2-pyridinyl]methyl]acetamide is sourced from PubChem (CID 10481123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).