2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide

C23H19ClF3N7O2 — CID 59085865

About 2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide

2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide (PubChem CID 59085865) has the molecular formula C23H19ClF3N7O2 and a molecular weight of 517.90 g/mol. Its IUPAC name is 2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide
• PubChem CID: 59085865
• Molecular Formula: C23H19ClF3N7O2
• Molecular Weight: 517.90 g/mol
• Exact Mass: 517.12
• IUPAC Name: 2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide
• SMILES: O=C(Cc1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1F)NCc1ccccc1-n1cncn1
• InChI: InChI=1S/C23H19ClF3N7O2/c24-17-11-30-22(31-12-23(26,27)19-7-3-4-8-34(19)36)21(25)16(17)9-20(35)29-10-15-5-1-2-6-18(15)33-14-28-13-32-33/h1-8,11,13-14H,9-10,12H2,(H,29,35)(H,30,31)
• InChIKey: XLKWHNOZMSFRSQ-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 111.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.90
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide?

The IUPAC name of 2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide (CID 59085865) is 2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide.

What is the SMILES notation for 2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide?

The canonical SMILES for 2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide is O=C(Cc1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1F)NCc1ccccc1-n1cncn1.

What is the InChIKey of 2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide?

The InChIKey is XLKWHNOZMSFRSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3N7O2/c24-17-11-30-22(31-12-23(26,27)19-7-3-4-8-34(19)36)21(25)16(17)9-20(35)29-10-15-5-1-2-6-18(15)33-14-28-13-32-33/h1-8,11,13-14H,9-10,12H2,(H,29,35)(H,30,31).

What are the key properties of 2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide?

2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide has a molecular weight of 517.90 g/mol, XLogP of 3.15, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide is sourced from PubChem (CID 59085865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).