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

C22H18ClF3N8O2 — CID 59085857

About 2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]-N-[[2-(tetrazol-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-(tetrazol-1-yl)phenyl]methyl]acetamide (PubChem CID 59085857) has the molecular formula C22H18ClF3N8O2 and a molecular weight of 518.89 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-(tetrazol-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-(tetrazol-1-yl)phenyl]methyl]acetamide
• PubChem CID: 59085857
• Molecular Formula: C22H18ClF3N8O2
• Molecular Weight: 518.89 g/mol
• Exact Mass: 518.12
• IUPAC Name: 2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]-N-[[2-(tetrazol-1-yl)phenyl]methyl]acetamide
• SMILES: O=C(Cc1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1F)NCc1ccccc1-n1cnnn1
• InChI: InChI=1S/C22H18ClF3N8O2/c23-16-11-28-21(29-12-22(25,26)18-7-3-4-8-34(18)36)20(24)15(16)9-19(35)27-10-14-5-1-2-6-17(14)33-13-30-31-32-33/h1-8,11,13H,9-10,12H2,(H,27,35)(H,28,29)
• InChIKey: QAXCNBVDRZRYOB-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 124.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.89
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(tetrazol-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-(tetrazol-1-yl)phenyl]methyl]acetamide (CID 59085857) is 2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]-N-[[2-(tetrazol-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-(tetrazol-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-(tetrazol-1-yl)phenyl]methyl]acetamide is O=C(Cc1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1F)NCc1ccccc1-n1cnnn1.

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-(tetrazol-1-yl)phenyl]methyl]acetamide?

The InChIKey is QAXCNBVDRZRYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N8O2/c23-16-11-28-21(29-12-22(25,26)18-7-3-4-8-34(18)36)20(24)15(16)9-19(35)27-10-14-5-1-2-6-17(14)33-13-30-31-32-33/h1-8,11,13H,9-10,12H2,(H,27,35)(H,28,29).

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-(tetrazol-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-(tetrazol-1-yl)phenyl]methyl]acetamide has a molecular weight of 518.89 g/mol, XLogP of 2.55, 9 rotatable bonds, 2 hydrogen bond donors, and 8 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-(tetrazol-1-yl)phenyl]methyl]acetamide is sourced from PubChem (CID 59085857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).