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

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
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CAS No. 1235865-77-6
Cat. No. CS-M3716
Purity≥98%
MDL No.MFCD28129979

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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|CS-M3716

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General Information

CAS No. 1235865-77-6
Cat. No. CS-M3716
Purity ≥98%
MDL No. MFCD28129979
Storage 4°C
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₃₃H₃₅ClN₄O₃
Molecular Weight 571.11
Synonym(s) 2-((1H-Pyrrolo[2,3-b]pyridin-5-yl)oxy)-4-(4-((4'-chloro-5,5-dimethyl-3,4,5,6-tetrahydro-[1,1'-biphenyl]-2-yl)methyl)piperazin-1-yl)benzoic acid
SMILES ClC1=CC=C(C2=C(CN3CCN(C4=CC(OC5=CN=C(NC=C6)C6=C5)=C(C(O)=O)C=C4)CC3)CCC(C)(C)C2)C=C1

Description

This pyrrolopyridine-linked benzoic acid derivative features a sterically hindered cyclohexenylpiperazine moiety that enhances membrane permeability and metabolic stability. The electron-deficient pyrrolopyridinyl oxygen linkage provides strong hydrogen-bonding capacity, enabling high-affinity target engagement in kinase inhibition assays under standard biological conditions.

Application

This compound serves as a versatile building block for medicinal chemistry campaigns, featuring a pyrrolopyridine core linked to a functionalized benzoic acid and piperazine moiety. Its structure enables targeted derivatization in kinase inhibitor and CNS-targeted drug discovery. The molecule exhibits good bench stability, facilitates standard coupling reactions, and supports orthogonal functional group manipulation—ideal for high-throughput screening and lead optimization workflows.

Safety Information

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GHS Pictogram :	GHS No : GHS07
Signal Word : Warning	UN#: N/A
Class : N/A	Packing Group : N/A
Hazard Statements : H302-H315-H319-H335
Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P362+P364-P405-P501

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Computational Chemistry Data

TPSA 81.69
LogP 7.4927
H_Acceptors 5
H_Donors 2
Rotatable_Bonds 7

Other Classifications

Building Blocks Functional Group Carboxylic Acid

Building Blocks Skeleton Aliphatic heterocycle compounds Piperazine compounds

Building Blocks Skeleton Aromatic heterocycle compounds Pyridine compounds

Building Blocks Skeleton Aromatic heterocycle compounds Pyrrole compounds

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

Key Words

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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 No. 1235865-77-6

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