1-(2,4-difluorophenyl)-6-fluoro-4-oxo-7-[3-[[3-(trifluoromethyl)phenyl]carbamothioylamino]pyrrolidin-1-yl]quinoline-3-carboxylic acid

C28H20F6N4O3S — CID 71745959

About 1-(2,4-difluorophenyl)-6-fluoro-4-oxo-7-[3-[[3-(trifluoromethyl)phenyl]carbamothioylamino]pyrrolidin-1-yl]quinoline-3-carboxylic acid

1-(2,4-difluorophenyl)-6-fluoro-4-oxo-7-[3-[[3-(trifluoromethyl)phenyl]carbamothioylamino]pyrrolidin-1-yl]quinoline-3-carboxylic acid (PubChem CID 71745959) has the molecular formula C28H20F6N4O3S and a molecular weight of 606.55 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-6-fluoro-4-oxo-7-[3-[[3-(trifluoromethyl)phenyl]carbamothioylamino]pyrrolidin-1-yl]quinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-(2,4-difluorophenyl)-6-fluoro-4-oxo-7-[3-[[3-(trifluoromethyl)phenyl]carbamothioylamino]pyrrolidin-1-yl]quinoline-3-carboxylic acid
• PubChem CID: 71745959
• Molecular Formula: C28H20F6N4O3S
• Molecular Weight: 606.55 g/mol
• Exact Mass: 606.12
• IUPAC Name: 1-(2,4-difluorophenyl)-6-fluoro-4-oxo-7-[3-[[3-(trifluoromethyl)phenyl]carbamothioylamino]pyrrolidin-1-yl]quinoline-3-carboxylic acid
• SMILES: O=C(O)c1cn(-c2ccc(F)cc2F)c2cc(N3CCC(NC(=S)Nc4cccc(C(F)(F)F)c4)C3)c(F)cc2c1=O
• InChI: InChI=1S/C28H20F6N4O3S/c29-15-4-5-22(20(30)9-15)38-13-19(26(40)41)25(39)18-10-21(31)24(11-23(18)38)37-7-6-17(12-37)36-27(42)35-16-3-1-2-14(8-16)28(32,33)34/h1-5,8-11,13,17H,6-7,12H2,(H,40,41)(H2,35,36,42)
• InChIKey: LJQFATMSQGBHNK-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 86.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.55
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-6-fluoro-4-oxo-7-[3-[[3-(trifluoromethyl)phenyl]carbamothioylamino]pyrrolidin-1-yl]quinoline-3-carboxylic acid?

The IUPAC name of 1-(2,4-difluorophenyl)-6-fluoro-4-oxo-7-[3-[[3-(trifluoromethyl)phenyl]carbamothioylamino]pyrrolidin-1-yl]quinoline-3-carboxylic acid (CID 71745959) is 1-(2,4-difluorophenyl)-6-fluoro-4-oxo-7-[3-[[3-(trifluoromethyl)phenyl]carbamothioylamino]pyrrolidin-1-yl]quinoline-3-carboxylic acid.

What is the SMILES notation for 1-(2,4-difluorophenyl)-6-fluoro-4-oxo-7-[3-[[3-(trifluoromethyl)phenyl]carbamothioylamino]pyrrolidin-1-yl]quinoline-3-carboxylic acid?

The canonical SMILES for 1-(2,4-difluorophenyl)-6-fluoro-4-oxo-7-[3-[[3-(trifluoromethyl)phenyl]carbamothioylamino]pyrrolidin-1-yl]quinoline-3-carboxylic acid is O=C(O)c1cn(-c2ccc(F)cc2F)c2cc(N3CCC(NC(=S)Nc4cccc(C(F)(F)F)c4)C3)c(F)cc2c1=O.

What is the InChIKey of 1-(2,4-difluorophenyl)-6-fluoro-4-oxo-7-[3-[[3-(trifluoromethyl)phenyl]carbamothioylamino]pyrrolidin-1-yl]quinoline-3-carboxylic acid?

The InChIKey is LJQFATMSQGBHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F6N4O3S/c29-15-4-5-22(20(30)9-15)38-13-19(26(40)41)25(39)18-10-21(31)24(11-23(18)38)37-7-6-17(12-37)36-27(42)35-16-3-1-2-14(8-16)28(32,33)34/h1-5,8-11,13,17H,6-7,12H2,(H,40,41)(H2,35,36,42).

What are the key properties of 1-(2,4-difluorophenyl)-6-fluoro-4-oxo-7-[3-[[3-(trifluoromethyl)phenyl]carbamothioylamino]pyrrolidin-1-yl]quinoline-3-carboxylic acid?

1-(2,4-difluorophenyl)-6-fluoro-4-oxo-7-[3-[[3-(trifluoromethyl)phenyl]carbamothioylamino]pyrrolidin-1-yl]quinoline-3-carboxylic acid has a molecular weight of 606.55 g/mol, XLogP of 5.69, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-difluorophenyl)-6-fluoro-4-oxo-7-[3-[[3-(trifluoromethyl)phenyl]carbamothioylamino]pyrrolidin-1-yl]quinoline-3-carboxylic acid is sourced from PubChem (CID 71745959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).