4-[[3-(4-Chlorophenoxy)phenyl]methyl]-N-(1H-pyrrolo[3,2-b]pyridin-6-yl)piperazine-1-carboxamide

CovInDB Inhibitor

CI001326

Name

4-[[3-(4-Chlorophenoxy)phenyl]methyl]-N-(1H-pyrrolo[3,2-b]pyridin-6-yl)piperazine-1-carboxamide

Molecular Formula

C₂₅H₂₄ClN₅O₂

Molecular Weight

461.9 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(1H-pyrrolo[3,2-b]pyridin-6-yl)piperazine-1-carboxamide

InChI

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

InChI Key

DJOUFMFBCVGCTR-UHFFFAOYSA-N

Canonical SMILES

O=C(Nc1cnc2cc[nH]c2c1)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

4.43

Computed by ALOGPS

logS

-4.26

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

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No similar natural compounds found for this inhibitor.