7-(3-azidopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methane

C20H17F3N6O3 — CID 167540695

About 7-(3-azidopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methane

7-(3-azidopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methane (PubChem CID 167540695) has the molecular formula C20H17F3N6O3 and a molecular weight of 446.39 g/mol. Its IUPAC name is 7-(3-azidopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methane.

Molecular Properties

• Compound Name: 7-(3-azidopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methane
• PubChem CID: 167540695
• Molecular Formula: C20H17F3N6O3
• Molecular Weight: 446.39 g/mol
• Exact Mass: 446.13
• IUPAC Name: 7-(3-azidopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methane
• SMILES: C.[N-]=[N+]=NC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1
• InChI: InChI=1S/C19H13F3N6O3.CH4/c20-9-1-2-15(13(21)5-9)28-8-12(19(30)31)16(29)11-6-14(22)18(24-17(11)28)27-4-3-10(7-27)25-26-23;/h1-2,5-6,8,10H,3-4,7H2,(H,30,31);1H4
• InChIKey: BDQCORBGBDATBP-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 124.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.39
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(3-azidopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methane?

The IUPAC name of 7-(3-azidopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methane (CID 167540695) is 7-(3-azidopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methane.

What is the SMILES notation for 7-(3-azidopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methane?

The canonical SMILES for 7-(3-azidopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methane is C.[N-]=[N+]=NC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1.

What is the InChIKey of 7-(3-azidopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methane?

The InChIKey is BDQCORBGBDATBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N6O3.CH4/c20-9-1-2-15(13(21)5-9)28-8-12(19(30)31)16(29)11-6-14(22)18(24-17(11)28)27-4-3-10(7-27)25-26-23;/h1-2,5-6,8,10H,3-4,7H2,(H,30,31);1H4.

What are the key properties of 7-(3-azidopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methane?

7-(3-azidopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methane has a molecular weight of 446.39 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3-azidopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methane is sourced from PubChem (CID 167540695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).