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

C23H20ClF2N7O2 — CID 10436040

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

2-[3-chloro-6-(2,2-difluoro-2-pyridin-2-ylethyl)imino-1-hydroxy-2-pyridinyl]-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide (PubChem CID 10436040) has the molecular formula C23H20ClF2N7O2 and a molecular weight of 499.91 g/mol. Its IUPAC name is 2-[3-chloro-6-(2,2-difluoro-2-pyridin-2-ylethyl)imino-1-hydroxy-2-pyridinyl]-N-[[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)imino-1-hydroxy-2-pyridinyl]-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide
• PubChem CID: 10436040
• Molecular Formula: C23H20ClF2N7O2
• Molecular Weight: 499.91 g/mol
• Exact Mass: 499.13
• IUPAC Name: 2-[3-chloro-6-(2,2-difluoro-2-pyridin-2-ylethyl)imino-1-hydroxy-2-pyridinyl]-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide
• SMILES: O=C(Cc1c(Cl)cc/c(=N\CC(F)(F)c2ccccn2)n1O)NCc1ccccc1-n1cncn1
• InChI: InChI=1S/C23H20ClF2N7O2/c24-17-8-9-21(30-13-23(25,26)20-7-3-4-10-28-20)33(35)19(17)11-22(34)29-12-16-5-1-2-6-18(16)32-15-27-14-31-32/h1-10,14-15,35H,11-13H2,(H,29,34)/b30-21+
• InChIKey: MXTBZNXFKQQBES-MWAVMZGNSA-N
• XLogP: 2.91
• TPSA: 110.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.91
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[[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)imino-1-hydroxy-2-pyridinyl]-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide (CID 10436040) is 2-[3-chloro-6-(2,2-difluoro-2-pyridin-2-ylethyl)imino-1-hydroxy-2-pyridinyl]-N-[[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)imino-1-hydroxy-2-pyridinyl]-N-[[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)imino-1-hydroxy-2-pyridinyl]-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide is O=C(Cc1c(Cl)cc/c(=N\CC(F)(F)c2ccccn2)n1O)NCc1ccccc1-n1cncn1.

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

The InChIKey is MXTBZNXFKQQBES-MWAVMZGNSA-N. The full InChI is InChI=1S/C23H20ClF2N7O2/c24-17-8-9-21(30-13-23(25,26)20-7-3-4-10-28-20)33(35)19(17)11-22(34)29-12-16-5-1-2-6-18(16)32-15-27-14-31-32/h1-10,14-15,35H,11-13H2,(H,29,34)/b30-21+.

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

2-[3-chloro-6-(2,2-difluoro-2-pyridin-2-ylethyl)imino-1-hydroxy-2-pyridinyl]-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide has a molecular weight of 499.91 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 8 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-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide is sourced from PubChem (CID 10436040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).