N-[4-(3-chloro-4-fluoro-anilino)-3-cyano-7-ethoxy-6-quinolyl]-2-[(dimethylamino)methyl]prop-2-enamide

CovInDB Inhibitor

CI002320

Name

N-[4-(3-chloro-4-fluoro-anilino)-3-cyano-7-ethoxy-6-quinolyl]-2-[(dimethylamino)methyl]prop-2-enamide

Molecular Formula

C₂₄H₂₃ClFN₅O₂

Molecular Weight

467.15 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

N-[4-(3-chloro-4-fluoro-anilino)-3-cyano-7-ethoxy-6-quinolyl]-2-[(dimethylamino)methyl]prop-2-enamide

InChI

InChI=1S/C24H23ClFN5O2/c1-5-33-22-10-20-17(9-21(22)30-24(32)14(2)13-31(3)4)23(15(11-27)12-28-20)29-16-6-7-19(26)18(25)8-16/h6-10,12H,2,5,13H2,1,3-4H3,(H,28,29)(H,30,32)

InChI Key

SKHNDANTAUGBJJ-UHFFFAOYSA-N

Canonical SMILES

C=C(CN(C)C)C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)c(C#N)cnc2cc1OCC

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

467.15 g/mol

Computed by RDKit

logP

4.44

Computed by ALOGPS

logS

-4.56

Computed by ALOGPS

Heavy Atom Count

33

Computed by RDKit

Ring Count

3

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

90.28 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.