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

CovInDB Inhibitor

CI004408

Name

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

Molecular Formula

C₂₆H₂₆N₄O₄

Molecular Weight

458.2 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C26H26N4O4/c1-2-24(31)28-18-7-6-16-30(17-18)23-15-14-22(25(27)32)26(29-23)34-21-12-10-20(11-13-21)33-19-8-4-3-5-9-19/h2-5,8-15,18H,1,6-7,16-17H2,(H2,27,32)(H,28,31)/t18-/m1/s1

InChI Key

LHKLLQWBZWIKSR-GOSISDBHSA-N

Canonical SMILES

C=CC(=O)N[C@@H]1CCCN(c2ccc(C(N)=O)c(Oc3ccc(Oc4ccccc4)cc3)n2)C1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

458.2 g/mol

Computed by RDKit

logP

4.14

Computed by ALOGPS

logS

-4.61

Computed by ALOGPS

Heavy Atom Count

34

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

8

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.