4-[[3-(4-Methylpyridin-2-yl)oxyphenyl]methylidene]-N-pyridazin-3-ylpiperidine-1-carboxamide

CovInDB Inhibitor

CI000746

Name

4-[[3-(4-Methylpyridin-2-yl)oxyphenyl]methylidene]-N-pyridazin-3-ylpiperidine-1-carboxamide

Molecular Formula

C₂₃H₂₃N₅O₂

Molecular Weight

401.5 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

4-[[3-[(4-methyl-2-pyridyl)oxy]phenyl]methylene]-N-pyridazin-3-yl-piperidine-1-carboxamide

InChI

InChI=1S/C23H23N5O2/c1-17-7-11-24-22(14-17)30-20-5-2-4-19(16-20)15-18-8-12-28(13-9-18)23(29)26-21-6-3-10-25-27-21/h2-7,10-11,14-16H,8-9,12-13H2,1H3,(H,26,27,29)

InChI Key

NQZDYTSDVQBVOG-UHFFFAOYSA-N

Canonical SMILES

Cc1ccnc(Oc2cccc(C=C3CCN(C(=O)Nc4cccnn4)CC3)c2)c1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

401.5 g/mol

Computed by RDKit

logP

3.13

Computed by ALOGPS

logS

-4.11

Computed by ALOGPS

Heavy Atom Count

30

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

5

Computed by RDKit

Hydrogen Bond Donor Count

1

Computed by RDKit

Rotatable Bond Count

4

Computed by RDKit

Topological Polar Surface Area

80.24 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.