4-[[6-bromo-2-(trifluoromethyl)quinoline-4-carbonyl]amino]-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxylic acid

C22H13BrF4N4O3 — CID 118678577

IUPAC4-[[6-bromo-2-(trifluoromethyl)quinoline-4-carbonyl]amino]-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(Cc2ccc(F)cc2)cc1NC(=O)c1cc(C(F)(F)F)nc2ccc(Br)cc12
InChIInChI=1S/C22H13BrF4N4O3/c23-12-3-6-16-14(7-12)15(8-18(28-16)22(25,26)27)20(32)29-17-10-31(30-19(17)21(33)34)9-11-1-4-13(24)5-2-11/h1-8,10H,9H2,(H,29,32)(H,33,34)
InChIKeyMLWJQJKBNUWOBA-UHFFFAOYSA-N
MW537.27 g/mol
LogP5.35
Rot. Bonds5

About 4-[[6-bromo-2-(trifluoromethyl)quinoline-4-carbonyl]amino]-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxylic acid

4-[[6-bromo-2-(trifluoromethyl)quinoline-4-carbonyl]amino]-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxylic acid (PubChem CID 118678577) has the molecular formula C22H13BrF4N4O3 and a molecular weight of 537.27 g/mol. Its IUPAC name is 4-[[6-bromo-2-(trifluoromethyl)quinoline-4-carbonyl]amino]-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-[[6-bromo-2-(trifluoromethyl)quinoline-4-carbonyl]amino]-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxylic acid
PubChem CID118678577
Molecular FormulaC22H13BrF4N4O3
Molecular Weight537.27 g/mol
Exact Mass536.01
IUPAC Name4-[[6-bromo-2-(trifluoromethyl)quinoline-4-carbonyl]amino]-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(Cc2ccc(F)cc2)cc1NC(=O)c1cc(C(F)(F)F)nc2ccc(Br)cc12
InChIInChI=1S/C22H13BrF4N4O3/c23-12-3-6-16-14(7-12)15(8-18(28-16)22(25,26)27)20(32)29-17-10-31(30-19(17)21(33)34)9-11-1-4-13(24)5-2-11/h1-8,10H,9H2,(H,29,32)(H,33,34)
InChIKeyMLWJQJKBNUWOBA-UHFFFAOYSA-N
XLogP5.35
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.27
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-bromo-N-[3-methyl-1-[(1-methylpyrazol-3-yl)methyl]pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
CID 118678528
6-bromo-N-[1-[(4-hydroxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
CID 118170912
6,8-dichloro-N-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
CID 118678559
6-bromo-N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
CID 118170976
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-6-bromo-2-(trifluoromethyl)quinoline-4-carboxamide
CID 118171129
6-bromo-N-[1-[(4-cyanophenyl)methyl]-5-methylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
CID 118678367
6-bromo-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
CID 118171898
6-bromo-N-[3,5-dimethyl-1-[[4-(methylcarbamoyl)phenyl]methyl]pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
CID 118172170
methyl 4-[[4-[[6-bromo-2-(trifluoromethyl)quinoline-4-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
CID 118171135
methyl 4-[[6-bromo-2-(trifluoromethyl)quinoline-4-carbonyl]amino]-1-[(4-cyanophenyl)methyl]pyrazole-5-carboxylate
CID 118689674
6-bromo-N-[3,5-dimethyl-1-[[4-(piperidine-1-carbonyl)phenyl]methyl]pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
CID 126561388
6-bromo-N-[1-[(4-methoxyphenyl)methyl]-5-methyl-1,3,2-diazaborol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
CID 145209186

Frequently Asked Questions

What is the IUPAC name of 4-[[6-bromo-2-(trifluoromethyl)quinoline-4-carbonyl]amino]-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxylic acid?
The IUPAC name of 4-[[6-bromo-2-(trifluoromethyl)quinoline-4-carbonyl]amino]-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxylic acid (CID 118678577) is 4-[[6-bromo-2-(trifluoromethyl)quinoline-4-carbonyl]amino]-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-[[6-bromo-2-(trifluoromethyl)quinoline-4-carbonyl]amino]-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 4-[[6-bromo-2-(trifluoromethyl)quinoline-4-carbonyl]amino]-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxylic acid is O=C(O)c1nn(Cc2ccc(F)cc2)cc1NC(=O)c1cc(C(F)(F)F)nc2ccc(Br)cc12.
What is the InChIKey of 4-[[6-bromo-2-(trifluoromethyl)quinoline-4-carbonyl]amino]-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxylic acid?
The InChIKey is MLWJQJKBNUWOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13BrF4N4O3/c23-12-3-6-16-14(7-12)15(8-18(28-16)22(25,26)27)20(32)29-17-10-31(30-19(17)21(33)34)9-11-1-4-13(24)5-2-11/h1-8,10H,9H2,(H,29,32)(H,33,34).
What are the key properties of 4-[[6-bromo-2-(trifluoromethyl)quinoline-4-carbonyl]amino]-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxylic acid?
4-[[6-bromo-2-(trifluoromethyl)quinoline-4-carbonyl]amino]-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxylic acid has a molecular weight of 537.27 g/mol, XLogP of 5.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-bromo-2-(trifluoromethyl)quinoline-4-carbonyl]amino]-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 118678577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).