2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoro-4-pyridinyl]butanoic acid

C21H23ClF3N3O5 — CID 23000603

About 2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoro-4-pyridinyl]butanoic acid

2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoro-4-pyridinyl]butanoic acid (PubChem CID 23000603) has the molecular formula C21H23ClF3N3O5 and a molecular weight of 489.88 g/mol. Its IUPAC name is 2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoro-4-pyridinyl]butanoic acid.

Molecular Properties

• Compound Name: 2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoro-4-pyridinyl]butanoic acid
• PubChem CID: 23000603
• Molecular Formula: C21H23ClF3N3O5
• Molecular Weight: 489.88 g/mol
• Exact Mass: 489.13
• IUPAC Name: 2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoro-4-pyridinyl]butanoic acid
• SMILES: CCC(C(=O)O)c1c(Cl)cnc(N(CC(F)(F)c2cccc[n+]2[O-])C(=O)OC(C)(C)C)c1F
• InChI: InChI=1S/C21H23ClF3N3O5/c1-5-12(18(29)30)15-13(22)10-26-17(16(15)23)27(19(31)33-20(2,3)4)11-21(24,25)14-8-6-7-9-28(14)32/h6-10,12H,5,11H2,1-4H3,(H,29,30)
• InChIKey: FBSPUQBSTNWKNZ-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 106.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.88
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoro-4-pyridinyl]butanoic acid?

The IUPAC name of 2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoro-4-pyridinyl]butanoic acid (CID 23000603) is 2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoro-4-pyridinyl]butanoic acid.

What is the SMILES notation for 2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoro-4-pyridinyl]butanoic acid?

The canonical SMILES for 2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoro-4-pyridinyl]butanoic acid is CCC(C(=O)O)c1c(Cl)cnc(N(CC(F)(F)c2cccc[n+]2[O-])C(=O)OC(C)(C)C)c1F.

What is the InChIKey of 2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoro-4-pyridinyl]butanoic acid?

The InChIKey is FBSPUQBSTNWKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF3N3O5/c1-5-12(18(29)30)15-13(22)10-26-17(16(15)23)27(19(31)33-20(2,3)4)11-21(24,25)14-8-6-7-9-28(14)32/h6-10,12H,5,11H2,1-4H3,(H,29,30).

What are the key properties of 2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoro-4-pyridinyl]butanoic acid?

2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoro-4-pyridinyl]butanoic acid has a molecular weight of 489.88 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 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]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoro-4-pyridinyl]butanoic acid is sourced from PubChem (CID 23000603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).