6-chloro-2-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid

C15H8ClF3N2O2 — CID 135289743

IUPAC6-chloro-2-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid
SMILESO=C(O)n1c(-c2cccc(C(F)(F)F)c2)cc2ccc(Cl)nc21
InChIInChI=1S/C15H8ClF3N2O2/c16-12-5-4-9-7-11(21(14(22)23)13(9)20-12)8-2-1-3-10(6-8)15(17,18)19/h1-7H,(H,22,23)
InChIKeyMIBMUWMJAWOLTL-UHFFFAOYSA-N
MW340.69 g/mol
LogP4.90
Rot. Bonds1

About 6-chloro-2-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid

6-chloro-2-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid (PubChem CID 135289743) has the molecular formula C15H8ClF3N2O2 and a molecular weight of 340.69 g/mol. Its IUPAC name is 6-chloro-2-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid.

Molecular Properties

Compound Name6-chloro-2-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid
PubChem CID135289743
Molecular FormulaC15H8ClF3N2O2
Molecular Weight340.69 g/mol
Exact Mass340.02
IUPAC Name6-chloro-2-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid
SMILESO=C(O)n1c(-c2cccc(C(F)(F)F)c2)cc2ccc(Cl)nc21
InChIInChI=1S/C15H8ClF3N2O2/c16-12-5-4-9-7-11(21(14(22)23)13(9)20-12)8-2-1-3-10(6-8)15(17,18)19/h1-7H,(H,22,23)
InChIKeyMIBMUWMJAWOLTL-UHFFFAOYSA-N
XLogP4.90
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.69
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[5-Methyl-3-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-2-yl]carbamic acid
CID 71030812
2-[(2,6-Dichloro-3-methylphenyl)methyl]-1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine
CID 124129238
6-Chloro-2-[2-(difluoromethyl)-4,5-difluorophenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid
CID 135289733
6-Chloro-5-methyl-2-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid
CID 135289738
Tert-butyl 6-chloro-2-[3-(difluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate
CID 135289749
Tert-butyl 6-chloro-2-[4-(difluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate
CID 135289755
6-Chloro-2-[4-(difluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid
CID 135289765
6-Chloro-2-[5-ethyl-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid
CID 135289772
6-Chloro-1-methyl-2-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine
CID 135289781
6-Chloro-2-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid
CID 135289783
6-Chloro-2-[2-(trifluoromethyl)-3-pyridinyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid
CID 135289785
6-Chloro-2-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid
CID 135289787

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid?
The IUPAC name of 6-chloro-2-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid (CID 135289743) is 6-chloro-2-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid.
What is the SMILES notation for 6-chloro-2-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid?
The canonical SMILES for 6-chloro-2-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid is O=C(O)n1c(-c2cccc(C(F)(F)F)c2)cc2ccc(Cl)nc21.
What is the InChIKey of 6-chloro-2-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid?
The InChIKey is MIBMUWMJAWOLTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClF3N2O2/c16-12-5-4-9-7-11(21(14(22)23)13(9)20-12)8-2-1-3-10(6-8)15(17,18)19/h1-7H,(H,22,23).
What are the key properties of 6-chloro-2-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid?
6-chloro-2-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid has a molecular weight of 340.69 g/mol, XLogP of 4.90, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid is sourced from PubChem (CID 135289743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).