4-[[6-fluoro-8-(methylamino)-4-[3-(methylamino)propyl]-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid;2,2,2-trifluoroacetic acid

C24H24F4N4O6 — CID 146314000

IUPAC4-[[6-fluoro-8-(methylamino)-4-[3-(methylamino)propyl]-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCNCCCc1c(C(=O)Nc2ccc(C(=O)O)cc2)c(=O)[nH]c2c(NC)cc(F)cc12.O=C(O)C(F)(F)F
InChIInChI=1S/C22H23FN4O4.C2HF3O2/c1-24-9-3-4-15-16-10-13(23)11-17(25-2)19(16)27-21(29)18(15)20(28)26-14-7-5-12(6-8-14)22(30)31;3-2(4,5)1(6)7/h5-8,10-11,24-25H,3-4,9H2,1-2H3,(H,26,28)(H,27,29)(H,30,31);(H,6,7)
InChIKeyKWWCVIYXWVWFML-UHFFFAOYSA-N
MW540.47 g/mol
LogP3.44
Rot. Bonds8

About 4-[[6-fluoro-8-(methylamino)-4-[3-(methylamino)propyl]-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid;2,2,2-trifluoroacetic acid

4-[[6-fluoro-8-(methylamino)-4-[3-(methylamino)propyl]-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146314000) has the molecular formula C24H24F4N4O6 and a molecular weight of 540.47 g/mol. Its IUPAC name is 4-[[6-fluoro-8-(methylamino)-4-[3-(methylamino)propyl]-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[[6-fluoro-8-(methylamino)-4-[3-(methylamino)propyl]-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID146314000
Molecular FormulaC24H24F4N4O6
Molecular Weight540.47 g/mol
Exact Mass540.16
IUPAC Name4-[[6-fluoro-8-(methylamino)-4-[3-(methylamino)propyl]-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCNCCCc1c(C(=O)Nc2ccc(C(=O)O)cc2)c(=O)[nH]c2c(NC)cc(F)cc12.O=C(O)C(F)(F)F
InChIInChI=1S/C22H23FN4O4.C2HF3O2/c1-24-9-3-4-15-16-10-13(23)11-17(25-2)19(16)27-21(29)18(15)20(28)26-14-7-5-12(6-8-14)22(30)31;3-2(4,5)1(6)7/h5-8,10-11,24-25H,3-4,9H2,1-2H3,(H,26,28)(H,27,29)(H,30,31);(H,6,7)
InChIKeyKWWCVIYXWVWFML-UHFFFAOYSA-N
XLogP3.44
TPSA160.62 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.47
LogP ≤ 53.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[6-fluoro-8-(methylamino)-4-[3-(methylamino)propyl]-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[6-fluoro-8-(methylamino)-4-[3-(methylamino)propyl]-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[[6-fluoro-8-(methylamino)-4-[3-(methylamino)propyl]-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid;2,2,2-trifluoroacetic acid (CID 146314000) is 4-[[6-fluoro-8-(methylamino)-4-[3-(methylamino)propyl]-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[[6-fluoro-8-(methylamino)-4-[3-(methylamino)propyl]-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[[6-fluoro-8-(methylamino)-4-[3-(methylamino)propyl]-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid;2,2,2-trifluoroacetic acid is CNCCCc1c(C(=O)Nc2ccc(C(=O)O)cc2)c(=O)[nH]c2c(NC)cc(F)cc12.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[[6-fluoro-8-(methylamino)-4-[3-(methylamino)propyl]-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is KWWCVIYXWVWFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O4.C2HF3O2/c1-24-9-3-4-15-16-10-13(23)11-17(25-2)19(16)27-21(29)18(15)20(28)26-14-7-5-12(6-8-14)22(30)31;3-2(4,5)1(6)7/h5-8,10-11,24-25H,3-4,9H2,1-2H3,(H,26,28)(H,27,29)(H,30,31);(H,6,7).
What are the key properties of 4-[[6-fluoro-8-(methylamino)-4-[3-(methylamino)propyl]-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid;2,2,2-trifluoroacetic acid?
4-[[6-fluoro-8-(methylamino)-4-[3-(methylamino)propyl]-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 540.47 g/mol, XLogP of 3.44, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-fluoro-8-(methylamino)-4-[3-(methylamino)propyl]-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146314000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).