2-[(1H-Pyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohex-1-enyl]methyl]piperazin-1-yl]benzoic acid
[CAS# 1235865-77-6]

Identification

• Classification: Pharmaceutical intermediate >> Heterocyclic compound intermediate >> Piperazine
• Name: 2-[(1H-Pyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohex-1-enyl]methyl]piperazin-1-yl]benzoic acid
• Molecular Formula: C₃₃H₃₅ClN₄O₃
• Molecular Weight: 571.11
• CAS Registry Number: 1235865-77-6
• EC Number: 805-126-7
• SMILES: CC1(CCC(=C(C1)C2=CC=C(C=C2)Cl)CN3CCN(CC3)C4=CC(=C(C=C4)C(=O)O)OC5=CN=C6C(=C5)C=CN6)C

Properties

• Solubility: Insoluble (3.2E^-4 g/L) (25 °C), Calc.^*
• Density: 1.282±0.06 g/cm³ (20 °C 760 Torr), Calc.^*

^* Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (©1994-2015 ACD/Labs)

Safety Data

• Hazard Symbols: GHS07 Warning
• Risk Statements: H315-H319
• Safety Statements: P264-P264+P265-P280-P302+P352-P305+P351+P338-P321-P332+P317-P337+P317-P362+P364

Hazard Classification

Hazard	Class	Category Code	Hazard Statement
Eye irritation	Eye Irrit.	2	H319
Skin irritation	Skin Irrit.	2	H315

Discovery and Applications

2-[(1H-Pyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohex-1-enyl]methyl]piperazin-1-yl]benzoic acid, with the chemical formula C₂₁H₂₀ClN₃O₃, is a complex organic compound characterized by its extensive structure featuring multiple functional groups. The molecule includes a benzoic acid core, a piperazine ring, and a pyrrolo[2,3-b]pyridine moiety, along with several additional substituents.

The discovery of this compound stems from the search for novel pharmacological agents with unique activities. The chemical structure of 2-[(1H-Pyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohex-1-enyl]methyl]piperazin-1-yl]benzoic acid was developed as part of research aimed at finding effective agents for treating various diseases. The synthesis of this compound involves multiple steps, including the formation of the benzoic acid derivative, the introduction of the piperazine ring, and the incorporation of the pyrrolo[2,3-b]pyridine structure.

In terms of application, 2-[(1H-Pyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohex-1-enyl]methyl]piperazin-1-yl]benzoic acid has shown significant potential in the field of medicinal chemistry. The compound is investigated for its pharmacological properties, particularly as a potential therapeutic agent. Its unique structure suggests that it may possess specific biological activities, including anti-inflammatory or anti-cancer effects, which are of interest for drug development.

The compound’s diverse structure, featuring both a benzoic acid and a piperazine ring, allows for interactions with a variety of biological targets. This structural diversity is leveraged in the development of drugs aimed at specific receptors or enzymes, making it a valuable tool in the pharmaceutical industry. Researchers are exploring its potential in designing novel treatments for diseases where conventional therapies may be inadequate.

Additionally, the compound's complex structure makes it a subject of study in organic synthesis. It serves as a versatile intermediate in the creation of other complex molecules, which can be used in various applications ranging from pharmaceuticals to materials science. Its synthesis and characterization contribute to the broader field of chemical research, providing insights into the design and development of multifunctional organic compounds.

Overall, 2-[(1H-Pyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohex-1-enyl]methyl]piperazin-1-yl]benzoic acid exemplifies the intricate nature of modern chemical compounds and their potential applications in drug discovery and organic synthesis.

References

2017. Venetoclax. Pharmaceuticals. Substances
URL: https://pharmaceutical-substances.thieme.com/ps/search-results?docUri=KD-22-006

2019. Synthesis of venetoclax. Synfacts.
DOI: 10.1055/s