6-chloro-2-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid

C15H7ClF4N2O2 — CID 135289783

IUPAC6-chloro-2-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid
SMILESO=C(O)n1c(-c2ccc(F)cc2C(F)(F)F)cc2ccc(Cl)nc21
InChIInChI=1S/C15H7ClF4N2O2/c16-12-4-1-7-5-11(22(14(23)24)13(7)21-12)9-3-2-8(17)6-10(9)15(18,19)20/h1-6H,(H,23,24)
InChIKeyGOCRBYMUIFKRIN-UHFFFAOYSA-N
MW358.68 g/mol
LogP5.04
Rot. Bonds1

About 6-chloro-2-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid

6-chloro-2-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid (PubChem CID 135289783) has the molecular formula C15H7ClF4N2O2 and a molecular weight of 358.68 g/mol. Its IUPAC name is 6-chloro-2-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid.

Molecular Properties

Compound Name6-chloro-2-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid
PubChem CID135289783
Molecular FormulaC15H7ClF4N2O2
Molecular Weight358.68 g/mol
Exact Mass358.01
IUPAC Name6-chloro-2-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid
SMILESO=C(O)n1c(-c2ccc(F)cc2C(F)(F)F)cc2ccc(Cl)nc21
InChIInChI=1S/C15H7ClF4N2O2/c16-12-4-1-7-5-11(22(14(23)24)13(7)21-12)9-3-2-8(17)6-10(9)15(18,19)20/h1-6H,(H,23,24)
InChIKeyGOCRBYMUIFKRIN-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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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid?
The IUPAC name of 6-chloro-2-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid (CID 135289783) is 6-chloro-2-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid.
What is the SMILES notation for 6-chloro-2-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid?
The canonical SMILES for 6-chloro-2-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid is O=C(O)n1c(-c2ccc(F)cc2C(F)(F)F)cc2ccc(Cl)nc21.
What is the InChIKey of 6-chloro-2-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid?
The InChIKey is GOCRBYMUIFKRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7ClF4N2O2/c16-12-4-1-7-5-11(22(14(23)24)13(7)21-12)9-3-2-8(17)6-10(9)15(18,19)20/h1-6H,(H,23,24).
What are the key properties of 6-chloro-2-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid?
6-chloro-2-[4-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-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid is sourced from PubChem (CID 135289783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).