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

C23H22F4N4O6 — CID 146314019

IUPAC4-[[6-fluoro-8-(methylamino)-4-[2-(methylamino)ethyl]-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCNCCc1c(C(=O)Nc2ccc(C(=O)O)cc2)c(=O)[nH]c2c(NC)cc(F)cc12.O=C(O)C(F)(F)F
InChIInChI=1S/C21H21FN4O4.C2HF3O2/c1-23-8-7-14-15-9-12(22)10-16(24-2)18(15)26-20(28)17(14)19(27)25-13-5-3-11(4-6-13)21(29)30;3-2(4,5)1(6)7/h3-6,9-10,23-24H,7-8H2,1-2H3,(H,25,27)(H,26,28)(H,29,30);(H,6,7)
InChIKeyKJRBCQYYGDCLJF-UHFFFAOYSA-N
MW526.44 g/mol
LogP3.05
Rot. Bonds7

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

4-[[6-fluoro-8-(methylamino)-4-[2-(methylamino)ethyl]-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146314019) has the molecular formula C23H22F4N4O6 and a molecular weight of 526.44 g/mol. Its IUPAC name is 4-[[6-fluoro-8-(methylamino)-4-[2-(methylamino)ethyl]-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[[6-fluoro-8-(methylamino)-4-[2-(methylamino)ethyl]-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID146314019
Molecular FormulaC23H22F4N4O6
Molecular Weight526.44 g/mol
Exact Mass526.15
IUPAC Name4-[[6-fluoro-8-(methylamino)-4-[2-(methylamino)ethyl]-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCNCCc1c(C(=O)Nc2ccc(C(=O)O)cc2)c(=O)[nH]c2c(NC)cc(F)cc12.O=C(O)C(F)(F)F
InChIInChI=1S/C21H21FN4O4.C2HF3O2/c1-23-8-7-14-15-9-12(22)10-16(24-2)18(15)26-20(28)17(14)19(27)25-13-5-3-11(4-6-13)21(29)30;3-2(4,5)1(6)7/h3-6,9-10,23-24H,7-8H2,1-2H3,(H,25,27)(H,26,28)(H,29,30);(H,6,7)
InChIKeyKJRBCQYYGDCLJF-UHFFFAOYSA-N
XLogP3.05
TPSA160.62 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.44
LogP ≤ 53.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-fluoro-8-(methylamino)-4-[2-(methylamino)ethyl]-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[[6-fluoro-8-(methylamino)-4-[2-(methylamino)ethyl]-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid;2,2,2-trifluoroacetic acid (CID 146314019) is 4-[[6-fluoro-8-(methylamino)-4-[2-(methylamino)ethyl]-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-[2-(methylamino)ethyl]-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[[6-fluoro-8-(methylamino)-4-[2-(methylamino)ethyl]-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid;2,2,2-trifluoroacetic acid is CNCCc1c(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-[2-(methylamino)ethyl]-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is KJRBCQYYGDCLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O4.C2HF3O2/c1-23-8-7-14-15-9-12(22)10-16(24-2)18(15)26-20(28)17(14)19(27)25-13-5-3-11(4-6-13)21(29)30;3-2(4,5)1(6)7/h3-6,9-10,23-24H,7-8H2,1-2H3,(H,25,27)(H,26,28)(H,29,30);(H,6,7).
What are the key properties of 4-[[6-fluoro-8-(methylamino)-4-[2-(methylamino)ethyl]-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid;2,2,2-trifluoroacetic acid?
4-[[6-fluoro-8-(methylamino)-4-[2-(methylamino)ethyl]-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 526.44 g/mol, XLogP of 3.05, 7 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-[2-(methylamino)ethyl]-2-oxo-1H-quinoline-3-carbonyl]amino]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146314019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).