2-(4-phenoxyphenoxy)-6-[3-[(prop-2-enoylamino)methyl]-1-piperidyl]pyridine-3-carboxamide

CovInDB Inhibitor

CI004419

Name

2-(4-phenoxyphenoxy)-6-[3-[(prop-2-enoylamino)methyl]-1-piperidyl]pyridine-3-carboxamide

Molecular Formula

C₂₇H₂₈N₄O₄

Molecular Weight

472.21 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

2-(4-phenoxyphenoxy)-6-[3-[(prop-2-enoylamino)methyl]-1-piperidyl]pyridine-3-carboxamide

InChI

InChI=1S/C27H28N4O4/c1-2-25(32)29-17-19-7-6-16-31(18-19)24-15-14-23(26(28)33)27(30-24)35-22-12-10-21(11-13-22)34-20-8-4-3-5-9-20/h2-5,8-15,19H,1,6-7,16-18H2,(H2,28,33)(H,29,32)

InChI Key

OQTKPKMOPDOJNM-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)NCC1CCCN(c2ccc(C(N)=O)c(Oc3ccc(Oc4ccccc4)cc3)n2)C1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

472.21 g/mol

Computed by RDKit

logP

4.44

Computed by ALOGPS

logS

-4.88

Computed by ALOGPS

Heavy Atom Count

35

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

6

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

9

Computed by RDKit

Topological Polar Surface Area

106.78 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.