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

C22H18ClF3N8O2 — CID 23000596

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

N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]acetamide (PubChem CID 23000596) has the molecular formula C22H18ClF3N8O2 and a molecular weight of 518.89 g/mol. Its IUPAC name is N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]acetamide.

Molecular Properties

• Compound Name: N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]acetamide
• PubChem CID: 23000596
• Molecular Formula: C22H18ClF3N8O2
• Molecular Weight: 518.89 g/mol
• Exact Mass: 518.12
• IUPAC Name: N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]acetamide
• SMILES: O=C(Cc1ccnc(NCC(F)(F)c2cccc[n+]2[O-])c1F)NCc1cc(Cl)ccc1-n1cnnn1
• InChI: InChI=1S/C22H18ClF3N8O2/c23-16-4-5-17(33-13-30-31-32-33)15(9-16)11-28-19(35)10-14-6-7-27-21(20(14)24)29-12-22(25,26)18-3-1-2-8-34(18)36/h1-9,13H,10-12H2,(H,27,29)(H,28,35)
• InChIKey: CNKXALMLZOHSKQ-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 N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]acetamide?

The IUPAC name of N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]acetamide (CID 23000596) is N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]acetamide.

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

The canonical SMILES for N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]acetamide is O=C(Cc1ccnc(NCC(F)(F)c2cccc[n+]2[O-])c1F)NCc1cc(Cl)ccc1-n1cnnn1.

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

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

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

N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]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 N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]acetamide is sourced from PubChem (CID 23000596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).