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

C25H29F3N6O5 — CID 67363668

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

7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;2,6-diaminohexanoic acid (PubChem CID 67363668) has the molecular formula C25H29F3N6O5 and a molecular weight of 550.54 g/mol. Its IUPAC name is 7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;2,6-diaminohexanoic acid.

Molecular Properties

• Compound Name: 7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;2,6-diaminohexanoic acid
• PubChem CID: 67363668
• Molecular Formula: C25H29F3N6O5
• Molecular Weight: 550.54 g/mol
• Exact Mass: 550.22
• IUPAC Name: 7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;2,6-diaminohexanoic acid
• SMILES: NC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1.NCCCCC(N)C(=O)O
• InChI: InChI=1S/C19H15F3N4O3.C6H14N2O2/c20-9-1-2-15(13(21)5-9)26-8-12(19(28)29)16(27)11-6-14(22)18(24-17(11)26)25-4-3-10(23)7-25;7-4-2-1-3-5(8)6(9)10/h1-2,5-6,8,10H,3-4,7,23H2,(H,28,29);5H,1-4,7-8H2,(H,9,10)
• InChIKey: FLCOSCIRJUZJMR-UHFFFAOYSA-N
• XLogP: 1.57
• TPSA: 190.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.54
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;2,6-diaminohexanoic acid (CID 67363668) is 7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;2,6-diaminohexanoic acid.

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

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

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

The InChIKey is FLCOSCIRJUZJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4O3.C6H14N2O2/c20-9-1-2-15(13(21)5-9)26-8-12(19(28)29)16(27)11-6-14(22)18(24-17(11)26)25-4-3-10(23)7-25;7-4-2-1-3-5(8)6(9)10/h1-2,5-6,8,10H,3-4,7,23H2,(H,28,29);5H,1-4,7-8H2,(H,9,10).

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

7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;2,6-diaminohexanoic acid has a molecular weight of 550.54 g/mol, XLogP of 1.57, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;2,6-diaminohexanoic acid is sourced from PubChem (CID 67363668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).