6-(2,2-dimethylpropanoylamino)-2-[4-(2-fluorophenyl)piperazin-1-yl]quinoline-4-carboxylic acid

C25H27FN4O3 — CID 46326993

IUPAC6-(2,2-dimethylpropanoylamino)-2-[4-(2-fluorophenyl)piperazin-1-yl]quinoline-4-carboxylic acid
SMILESCC(C)(C)C(=O)Nc1ccc2nc(N3CCN(c4ccccc4F)CC3)cc(C(=O)O)c2c1
InChIInChI=1S/C25H27FN4O3/c1-25(2,3)24(33)27-16-8-9-20-17(14-16)18(23(31)32)15-22(28-20)30-12-10-29(11-13-30)21-7-5-4-6-19(21)26/h4-9,14-15H,10-13H2,1-3H3,(H,27,33)(H,31,32)
InChIKeyCTDCJXHNYSAGDK-UHFFFAOYSA-N
MW450.51 g/mol
LogP4.38
Rot. Bonds4

About 6-(2,2-dimethylpropanoylamino)-2-[4-(2-fluorophenyl)piperazin-1-yl]quinoline-4-carboxylic acid

6-(2,2-dimethylpropanoylamino)-2-[4-(2-fluorophenyl)piperazin-1-yl]quinoline-4-carboxylic acid (PubChem CID 46326993) has the molecular formula C25H27FN4O3 and a molecular weight of 450.51 g/mol. Its IUPAC name is 6-(2,2-dimethylpropanoylamino)-2-[4-(2-fluorophenyl)piperazin-1-yl]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name6-(2,2-dimethylpropanoylamino)-2-[4-(2-fluorophenyl)piperazin-1-yl]quinoline-4-carboxylic acid
PubChem CID46326993
Molecular FormulaC25H27FN4O3
Molecular Weight450.51 g/mol
Exact Mass450.21
IUPAC Name6-(2,2-dimethylpropanoylamino)-2-[4-(2-fluorophenyl)piperazin-1-yl]quinoline-4-carboxylic acid
SMILESCC(C)(C)C(=O)Nc1ccc2nc(N3CCN(c4ccccc4F)CC3)cc(C(=O)O)c2c1
InChIInChI=1S/C25H27FN4O3/c1-25(2,3)24(33)27-16-8-9-20-17(14-16)18(23(31)32)15-22(28-20)30-12-10-29(11-13-30)21-7-5-4-6-19(21)26/h4-9,14-15H,10-13H2,1-3H3,(H,27,33)(H,31,32)
InChIKeyCTDCJXHNYSAGDK-UHFFFAOYSA-N
XLogP4.38
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(3-methylbutanoylamino)quinoline-4-carboxylic acid;trihydrochloride
CID 146058201
2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[[2-(4-methylphenyl)acetyl]amino]quinoline-4-carboxylic acid;trihydrochloride
CID 146058354
6-(2,2-dimethylpropanoylamino)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]quinoline-4-carboxylic acid
CID 50784210
6-(2,2-dimethylpropanoylamino)-2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]quinoline-4-carboxylic acid
CID 50784209
2-[4-(2-chlorophenyl)piperazin-1-yl]-6-(2-methylpropanoylamino)quinoline-4-carboxylic acid
CID 50784225
6-(butanoylamino)-2-[4-(2-chlorophenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride
CID 146058111
2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-6-(propanoylamino)quinoline-4-carboxylic acid;trihydrochloride
CID 146058241
N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2,2-dimethylpropanamide
CID 47311900
6-[(4-methoxybenzoyl)amino]-2-(4-phenylpiperazin-1-yl)quinoline-4-carboxylic acid
CID 50784035
6-[(3,4-difluorophenyl)sulfonylamino]-2-(4-phenylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride
CID 146057104
2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-6-(cyclopentanecarbonylamino)quinoline-4-carboxylic acid
CID 46327054
6-[(4-fluorobenzoyl)amino]-2-[4-(3-methylphenyl)piperazin-1-yl]quinoline-4-carboxylic acid
CID 50784025

Frequently Asked Questions

What is the IUPAC name of 6-(2,2-dimethylpropanoylamino)-2-[4-(2-fluorophenyl)piperazin-1-yl]quinoline-4-carboxylic acid?
The IUPAC name of 6-(2,2-dimethylpropanoylamino)-2-[4-(2-fluorophenyl)piperazin-1-yl]quinoline-4-carboxylic acid (CID 46326993) is 6-(2,2-dimethylpropanoylamino)-2-[4-(2-fluorophenyl)piperazin-1-yl]quinoline-4-carboxylic acid.
What is the SMILES notation for 6-(2,2-dimethylpropanoylamino)-2-[4-(2-fluorophenyl)piperazin-1-yl]quinoline-4-carboxylic acid?
The canonical SMILES for 6-(2,2-dimethylpropanoylamino)-2-[4-(2-fluorophenyl)piperazin-1-yl]quinoline-4-carboxylic acid is CC(C)(C)C(=O)Nc1ccc2nc(N3CCN(c4ccccc4F)CC3)cc(C(=O)O)c2c1.
What is the InChIKey of 6-(2,2-dimethylpropanoylamino)-2-[4-(2-fluorophenyl)piperazin-1-yl]quinoline-4-carboxylic acid?
The InChIKey is CTDCJXHNYSAGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O3/c1-25(2,3)24(33)27-16-8-9-20-17(14-16)18(23(31)32)15-22(28-20)30-12-10-29(11-13-30)21-7-5-4-6-19(21)26/h4-9,14-15H,10-13H2,1-3H3,(H,27,33)(H,31,32).
What are the key properties of 6-(2,2-dimethylpropanoylamino)-2-[4-(2-fluorophenyl)piperazin-1-yl]quinoline-4-carboxylic acid?
6-(2,2-dimethylpropanoylamino)-2-[4-(2-fluorophenyl)piperazin-1-yl]quinoline-4-carboxylic acid has a molecular weight of 450.51 g/mol, XLogP of 4.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2-dimethylpropanoylamino)-2-[4-(2-fluorophenyl)piperazin-1-yl]quinoline-4-carboxylic acid is sourced from PubChem (CID 46326993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).