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

C21H17ClF3N9O2 — CID 59085850

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

2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]-N-[[3-(tetrazol-1-yl)-2-pyridinyl]methyl]acetamide (PubChem CID 59085850) has the molecular formula C21H17ClF3N9O2 and a molecular weight of 519.88 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-[[3-(tetrazol-1-yl)-2-pyridinyl]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-[[3-(tetrazol-1-yl)-2-pyridinyl]methyl]acetamide
• PubChem CID: 59085850
• Molecular Formula: C21H17ClF3N9O2
• Molecular Weight: 519.88 g/mol
• Exact Mass: 519.11
• IUPAC Name: 2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]-N-[[3-(tetrazol-1-yl)-2-pyridinyl]methyl]acetamide
• SMILES: O=C(Cc1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1F)NCc1ncccc1-n1cnnn1
• InChI: InChI=1S/C21H17ClF3N9O2/c22-14-9-28-20(29-11-21(24,25)17-5-1-2-7-34(17)36)19(23)13(14)8-18(35)27-10-15-16(4-3-6-26-15)33-12-30-31-32-33/h1-7,9,12H,8,10-11H2,(H,27,35)(H,28,29)
• InChIKey: RVPXANDIVRXPFI-UHFFFAOYSA-N
• XLogP: 1.94
• TPSA: 137.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.88
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[[3-(tetrazol-1-yl)-2-pyridinyl]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-[[3-(tetrazol-1-yl)-2-pyridinyl]methyl]acetamide (CID 59085850) is 2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]-N-[[3-(tetrazol-1-yl)-2-pyridinyl]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-[[3-(tetrazol-1-yl)-2-pyridinyl]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-[[3-(tetrazol-1-yl)-2-pyridinyl]methyl]acetamide is O=C(Cc1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1F)NCc1ncccc1-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-[[3-(tetrazol-1-yl)-2-pyridinyl]methyl]acetamide?

The InChIKey is RVPXANDIVRXPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N9O2/c22-14-9-28-20(29-11-21(24,25)17-5-1-2-7-34(17)36)19(23)13(14)8-18(35)27-10-15-16(4-3-6-26-15)33-12-30-31-32-33/h1-7,9,12H,8,10-11H2,(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-[[3-(tetrazol-1-yl)-2-pyridinyl]methyl]acetamide?

2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]-N-[[3-(tetrazol-1-yl)-2-pyridinyl]methyl]acetamide has a molecular weight of 519.88 g/mol, XLogP of 1.94, 9 rotatable bonds, 2 hydrogen bond donors, and 9 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-[[3-(tetrazol-1-yl)-2-pyridinyl]methyl]acetamide is sourced from PubChem (CID 59085850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).