6-bromo-2-[1-methyl-5-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]quinoline-4-carboxylic acid

C22H14BrF3N2O2 — CID 51368422

IUPAC6-bromo-2-[1-methyl-5-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]quinoline-4-carboxylic acid
SMILESCn1c(-c2cccc(C(F)(F)F)c2)ccc1-c1cc(C(=O)O)c2cc(Br)ccc2n1
InChIInChI=1S/C22H14BrF3N2O2/c1-28-19(12-3-2-4-13(9-12)22(24,25)26)7-8-20(28)18-11-16(21(29)30)15-10-14(23)5-6-17(15)27-18/h2-11H,1H3,(H,29,30)
InChIKeyLBUHFUGUSXVOIX-UHFFFAOYSA-N
MW475.26 g/mol
LogP6.39
Rot. Bonds3

About 6-bromo-2-[1-methyl-5-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]quinoline-4-carboxylic acid

6-bromo-2-[1-methyl-5-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]quinoline-4-carboxylic acid (PubChem CID 51368422) has the molecular formula C22H14BrF3N2O2 and a molecular weight of 475.26 g/mol. Its IUPAC name is 6-bromo-2-[1-methyl-5-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name6-bromo-2-[1-methyl-5-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]quinoline-4-carboxylic acid
PubChem CID51368422
Molecular FormulaC22H14BrF3N2O2
Molecular Weight475.26 g/mol
Exact Mass474.02
IUPAC Name6-bromo-2-[1-methyl-5-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]quinoline-4-carboxylic acid
SMILESCn1c(-c2cccc(C(F)(F)F)c2)ccc1-c1cc(C(=O)O)c2cc(Br)ccc2n1
InChIInChI=1S/C22H14BrF3N2O2/c1-28-19(12-3-2-4-13(9-12)22(24,25)26)7-8-20(28)18-11-16(21(29)30)15-10-14(23)5-6-17(15)27-18/h2-11H,1H3,(H,29,30)
InChIKeyLBUHFUGUSXVOIX-UHFFFAOYSA-N
XLogP6.39
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.26
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-acetamido-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 18073448
6-bromo-2-(3-chlorophenyl)quinoline-4-carboxylic acid
CID 3972728
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 6-bromo-2-phenylquinoline-4-carboxylate
CID 2402583
6-bromo-2-pyridin-3-ylquinoline-4-carboxylic acid
CID 694704
6-bromo-2-(2-methylphenyl)quinoline-4-carboxylic acid
CID 3972726
8-ethyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 3928035
6-bromo-2-(2-bromophenyl)quinoline-4-carboxylic acid
CID 994225
6-bromo-2-phenylquinoline-4-carboxylate
CID 6974957
1-methyl-5-[3-(trifluoromethyl)phenyl]pyrrole-2-carbaldehyde
CID 28811541
methyl 6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate
CID 151693176
2-[4-(3-ethoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid
CID 153380369
6-bromo-2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)quinoline-4-carboxylic acid
CID 58487630

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[1-methyl-5-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]quinoline-4-carboxylic acid?
The IUPAC name of 6-bromo-2-[1-methyl-5-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]quinoline-4-carboxylic acid (CID 51368422) is 6-bromo-2-[1-methyl-5-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]quinoline-4-carboxylic acid.
What is the SMILES notation for 6-bromo-2-[1-methyl-5-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]quinoline-4-carboxylic acid?
The canonical SMILES for 6-bromo-2-[1-methyl-5-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]quinoline-4-carboxylic acid is Cn1c(-c2cccc(C(F)(F)F)c2)ccc1-c1cc(C(=O)O)c2cc(Br)ccc2n1.
What is the InChIKey of 6-bromo-2-[1-methyl-5-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]quinoline-4-carboxylic acid?
The InChIKey is LBUHFUGUSXVOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrF3N2O2/c1-28-19(12-3-2-4-13(9-12)22(24,25)26)7-8-20(28)18-11-16(21(29)30)15-10-14(23)5-6-17(15)27-18/h2-11H,1H3,(H,29,30).
What are the key properties of 6-bromo-2-[1-methyl-5-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]quinoline-4-carboxylic acid?
6-bromo-2-[1-methyl-5-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]quinoline-4-carboxylic acid has a molecular weight of 475.26 g/mol, XLogP of 6.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[1-methyl-5-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]quinoline-4-carboxylic acid is sourced from PubChem (CID 51368422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).