6-chloro-2-[5-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid

C15H7ClF4N2O2 — CID 154027625

IUPAC6-chloro-2-[5-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid
SMILESO=C(O)n1c(-c2cc(F)ccc2C(F)(F)F)cc2ccc(Cl)nc21
InChIInChI=1S/C15H7ClF4N2O2/c16-12-4-1-7-5-11(22(14(23)24)13(7)21-12)9-6-8(17)2-3-10(9)15(18,19)20/h1-6H,(H,23,24)
InChIKeyGHMDAPUKBHATGU-UHFFFAOYSA-N
MW358.68 g/mol
LogP5.04
Rot. Bonds1

About 6-chloro-2-[5-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid

6-chloro-2-[5-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid (PubChem CID 154027625) has the molecular formula C15H7ClF4N2O2 and a molecular weight of 358.68 g/mol. Its IUPAC name is 6-chloro-2-[5-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid.

Molecular Properties

Compound Name6-chloro-2-[5-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid
PubChem CID154027625
Molecular FormulaC15H7ClF4N2O2
Molecular Weight358.68 g/mol
Exact Mass358.01
IUPAC Name6-chloro-2-[5-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid
SMILESO=C(O)n1c(-c2cc(F)ccc2C(F)(F)F)cc2ccc(Cl)nc21
InChIInChI=1S/C15H7ClF4N2O2/c16-12-4-1-7-5-11(22(14(23)24)13(7)21-12)9-6-8(17)2-3-10(9)15(18,19)20/h1-6H,(H,23,24)
InChIKeyGHMDAPUKBHATGU-UHFFFAOYSA-N
XLogP5.04
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.68
LogP ≤ 55.04
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

tert-butyl 6-chloro-2-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate
CID 142408790
6-[5-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid
CID 150259527
6-chloro-2-[2-(difluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate
CID 154027626
4-[5-fluoro-2-(trifluoromethyl)phenyl]pyridine-2-carboxamide
CID 123325760
N-[2-[5-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl]-1-methyl-1,2,4-triazole-3-carboxamide
CID 172804305
3-(2-carboxy-5-fluorophenyl)-4-(trifluoromethyl)benzoic acid
CID 173322334
4-Fluoro-2-(trifluoromethyl)benzoic acid, sodium salt
CID 178187701
methyl 2-[5-fluoro-2-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 115327900
2-[6-chloro-3-[2-(trifluoromethyl)phenyl]-2-pyridinyl]acetic acid
CID 134630938
(E)-3-[5-fluoro-2-(trifluoromethyl)phenyl]-2-methylprop-2-enoic acid
CID 170873034
3-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]-3,3-difluoropropanoic acid
CID 162738155
2-(2-chloro-4-fluorophenyl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid
CID 103199380

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[5-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid?
The IUPAC name of 6-chloro-2-[5-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid (CID 154027625) is 6-chloro-2-[5-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid.
What is the SMILES notation for 6-chloro-2-[5-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid?
The canonical SMILES for 6-chloro-2-[5-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid is O=C(O)n1c(-c2cc(F)ccc2C(F)(F)F)cc2ccc(Cl)nc21.
What is the InChIKey of 6-chloro-2-[5-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid?
The InChIKey is GHMDAPUKBHATGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7ClF4N2O2/c16-12-4-1-7-5-11(22(14(23)24)13(7)21-12)9-6-8(17)2-3-10(9)15(18,19)20/h1-6H,(H,23,24).
What are the key properties of 6-chloro-2-[5-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid?
6-chloro-2-[5-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid has a molecular weight of 358.68 g/mol, XLogP of 5.04, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[5-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid is sourced from PubChem (CID 154027625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).