ethyl 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]acetate

C21H23ClF3N3O5 — CID 59085853

About ethyl 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]acetate

ethyl 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]acetate (PubChem CID 59085853) has the molecular formula C21H23ClF3N3O5 and a molecular weight of 489.88 g/mol. Its IUPAC name is ethyl 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]acetate.

Molecular Properties

• Compound Name: ethyl 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]acetate
• PubChem CID: 59085853
• Molecular Formula: C21H23ClF3N3O5
• Molecular Weight: 489.88 g/mol
• Exact Mass: 489.13
• IUPAC Name: ethyl 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]acetate
• SMILES: CCOC(=O)Cc1c(Cl)cnc(N(CC(F)(F)c2cccc[n+]2[O-])C(=O)OC(C)(C)C)c1F
• InChI: InChI=1S/C21H23ClF3N3O5/c1-5-32-16(29)10-13-14(22)11-26-18(17(13)23)27(19(30)33-20(2,3)4)12-21(24,25)15-8-6-7-9-28(15)31/h6-9,11H,5,10,12H2,1-4H3
• InChIKey: ZADCPUMDQBZYLG-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 95.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.88
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 ethyl 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]acetate?

The IUPAC name of ethyl 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]acetate (CID 59085853) is ethyl 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]acetate.

What is the SMILES notation for ethyl 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]acetate?

The canonical SMILES for ethyl 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]acetate is CCOC(=O)Cc1c(Cl)cnc(N(CC(F)(F)c2cccc[n+]2[O-])C(=O)OC(C)(C)C)c1F.

What is the InChIKey of ethyl 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]acetate?

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

What are the key properties of ethyl 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]acetate?

ethyl 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]acetate has a molecular weight of 489.88 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 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]acetate is sourced from PubChem (CID 59085853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).