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

CovInDB Inhibitor

CI002337

Name

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

Molecular Formula

C₂₃H₂₁ClFN₅O₂

Molecular Weight

453.14 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-methoxy-6-quinolyl]-4-(dimethylamino)but-2-enamide

InChI

InChI=1S/C23H21ClFN5O2/c1-30(2)8-4-5-22(31)29-20-10-16-19(11-21(20)32-3)27-13-14(12-26)23(16)28-15-6-7-18(25)17(24)9-15/h4-7,9-11,13H,8H2,1-3H3,(H,27,28)(H,29,31)/b5-4+

InChI Key

OEDJWFCIVDMVRU-SNAWJCMRSA-N

Canonical SMILES

COc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

453.14 g/mol

Computed by RDKit

logP

4.38

Computed by ALOGPS

logS

-4.72

Computed by ALOGPS

Heavy Atom Count

32

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

7

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.