4-[[3-(4-Chlorophenoxy)phenyl]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)piperazine-1-carboxamide

CovInDB Inhibitor

CI001016

Name

4-[[3-(4-Chlorophenoxy)phenyl]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)piperazine-1-carboxamide

Molecular Formula

C₂₅H₂₄ClN₅O₂

Molecular Weight

461.9 g/mol

Structure

  Warhead   Similar Compounds

  Download

SDF 2D SDF 3D

IUPAC Name

4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)piperazine-1-carboxamide

InChI

InChI=1S/C25H24ClN5O2/c26-20-4-6-22(7-5-20)33-23-3-1-2-18(14-23)17-30-10-12-31(13-11-30)25(32)29-21-15-19-8-9-27-24(19)28-16-21/h1-9,14-16H,10-13,17H2,(H,27,28)(H,29,32)

InChI Key

BSRUPEYQKOOCBB-UHFFFAOYSA-N

Canonical SMILES

O=C(Nc1cnc2[nH]ccc2c1)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

461.9 g/mol

Computed by RDKit

logP

4.41

Computed by ALOGPS

logS

-4.27

Computed by ALOGPS

Heavy Atom Count

33

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

4

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

5

Computed by RDKit

Topological Polar Surface Area

73.49 Ų

Computed by RDKit

  Download

No similar natural compounds found for this inhibitor.