(E)-N-[4-(3-chloro-4-fluoro-anilino)-3-cyano-7-ethoxy-6-quinolyl]but-2-enamide

CovInDB Inhibitor

CI002322

Name

(E)-N-[4-(3-chloro-4-fluoro-anilino)-3-cyano-7-ethoxy-6-quinolyl]but-2-enamide

Molecular Formula

C₂₂H₁₈ClFN₄O₂

Molecular Weight

424.11 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

(E)-N-[4-(3-chloro-4-fluoro-anilino)-3-cyano-7-ethoxy-6-quinolyl]but-2-enamide

InChI

InChI=1S/C22H18ClFN4O2/c1-3-5-21(29)28-19-9-15-18(10-20(19)30-4-2)26-12-13(11-25)22(15)27-14-6-7-17(24)16(23)8-14/h3,5-10,12H,4H2,1-2H3,(H,26,27)(H,28,29)/b5-3+

InChI Key

WPNUYJGYQVXMPI-HWKANZROSA-N

Canonical SMILES

C/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

424.11 g/mol

Computed by RDKit

logP

4.8

Computed by ALOGPS

logS

-4.98

Computed by ALOGPS

Heavy Atom Count

30

Computed by RDKit

Ring Count

3

Computed by RDKit

Hydrogen Bond Acceptor Count

5

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

6

Computed by RDKit

Topological Polar Surface Area

87.04 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.