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

C22H17Cl2F3N8O2 — CID 59085877

About 2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]-N-[[5-chloro-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-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]acetamide (PubChem CID 59085877) has the molecular formula C22H17Cl2F3N8O2 and a molecular weight of 553.33 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-[[5-chloro-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-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]acetamide
• PubChem CID: 59085877
• Molecular Formula: C22H17Cl2F3N8O2
• Molecular Weight: 553.33 g/mol
• Exact Mass: 552.08
• IUPAC Name: 2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]acetamide
• SMILES: O=C(Cc1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1F)NCc1cc(Cl)ccc1-n1cnnn1
• InChI: InChI=1S/C22H17Cl2F3N8O2/c23-14-4-5-17(34-12-31-32-33-34)13(7-14)9-28-19(36)8-15-16(24)10-29-21(20(15)25)30-11-22(26,27)18-3-1-2-6-35(18)37/h1-7,10,12H,8-9,11H2,(H,28,36)(H,29,30)
• InChIKey: XPIAPAJGGGAGLE-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 124.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.33
LogP ≤ 5	3.20
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-[[5-chloro-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-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]acetamide (CID 59085877) is 2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]-N-[[5-chloro-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-[[5-chloro-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-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]acetamide is O=C(Cc1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1F)NCc1cc(Cl)ccc1-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-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]acetamide?

The InChIKey is XPIAPAJGGGAGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2F3N8O2/c23-14-4-5-17(34-12-31-32-33-34)13(7-14)9-28-19(36)8-15-16(24)10-29-21(20(15)25)30-11-22(26,27)18-3-1-2-6-35(18)37/h1-7,10,12H,8-9,11H2,(H,28,36)(H,29,30).

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-[[5-chloro-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-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]acetamide has a molecular weight of 553.33 g/mol, XLogP of 3.20, 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-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]acetamide is sourced from PubChem (CID 59085877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).