1-(2,4-difluorophenyl)-5-ethyl-6-fluoro-4-oxo-7-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxy-1,8-naphthyridine-3-carboxylic acid

C32H33F3N2O6S — CID 150719498

About 1-(2,4-difluorophenyl)-5-ethyl-6-fluoro-4-oxo-7-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxy-1,8-naphthyridine-3-carboxylic acid

1-(2,4-difluorophenyl)-5-ethyl-6-fluoro-4-oxo-7-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxy-1,8-naphthyridine-3-carboxylic acid (PubChem CID 150719498) has the molecular formula C32H33F3N2O6S and a molecular weight of 630.69 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-5-ethyl-6-fluoro-4-oxo-7-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxy-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-(2,4-difluorophenyl)-5-ethyl-6-fluoro-4-oxo-7-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxy-1,8-naphthyridine-3-carboxylic acid
• PubChem CID: 150719498
• Molecular Formula: C32H33F3N2O6S
• Molecular Weight: 630.69 g/mol
• Exact Mass: 630.20
• IUPAC Name: 1-(2,4-difluorophenyl)-5-ethyl-6-fluoro-4-oxo-7-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxy-1,8-naphthyridine-3-carboxylic acid
• SMILES: CCc1c(F)c(OS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)nc2c1c(=O)c(C(=O)O)cn2-c1ccc(F)cc1F
• InChI: InChI=1S/C32H33F3N2O6S/c1-8-20-26-28(38)23(32(39)40)14-37(25-10-9-19(33)13-24(25)34)30(26)36-31(27(20)35)43-44(41,42)29-21(16(4)5)11-18(15(2)3)12-22(29)17(6)7/h9-17H,8H2,1-7H3,(H,39,40)
• InChIKey: JPOHANADKZAMNB-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 115.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.69
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-5-ethyl-6-fluoro-4-oxo-7-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxy-1,8-naphthyridine-3-carboxylic acid?

The IUPAC name of 1-(2,4-difluorophenyl)-5-ethyl-6-fluoro-4-oxo-7-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxy-1,8-naphthyridine-3-carboxylic acid (CID 150719498) is 1-(2,4-difluorophenyl)-5-ethyl-6-fluoro-4-oxo-7-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxy-1,8-naphthyridine-3-carboxylic acid.

What is the SMILES notation for 1-(2,4-difluorophenyl)-5-ethyl-6-fluoro-4-oxo-7-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxy-1,8-naphthyridine-3-carboxylic acid?

The canonical SMILES for 1-(2,4-difluorophenyl)-5-ethyl-6-fluoro-4-oxo-7-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxy-1,8-naphthyridine-3-carboxylic acid is CCc1c(F)c(OS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)nc2c1c(=O)c(C(=O)O)cn2-c1ccc(F)cc1F.

What is the InChIKey of 1-(2,4-difluorophenyl)-5-ethyl-6-fluoro-4-oxo-7-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxy-1,8-naphthyridine-3-carboxylic acid?

The InChIKey is JPOHANADKZAMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N2O6S/c1-8-20-26-28(38)23(32(39)40)14-37(25-10-9-19(33)13-24(25)34)30(26)36-31(27(20)35)43-44(41,42)29-21(16(4)5)11-18(15(2)3)12-22(29)17(6)7/h9-17H,8H2,1-7H3,(H,39,40).

What are the key properties of 1-(2,4-difluorophenyl)-5-ethyl-6-fluoro-4-oxo-7-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxy-1,8-naphthyridine-3-carboxylic acid?

1-(2,4-difluorophenyl)-5-ethyl-6-fluoro-4-oxo-7-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxy-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 630.69 g/mol, XLogP of 7.20, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-difluorophenyl)-5-ethyl-6-fluoro-4-oxo-7-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxy-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 150719498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).