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

CovInDB Inhibitor

CI002334

Name

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

Molecular Formula

C₂₃H₁₈ClF₄N₅O₂

Molecular Weight

507.11 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-(trifluoromethoxy)-6-quinolyl]-4-(dimethylamino)but-2-enamide

InChI

InChI=1S/C23H18ClF4N5O2/c1-33(2)7-3-4-21(34)32-19-9-15-18(10-20(19)35-23(26,27)28)30-12-13(11-29)22(15)31-14-5-6-17(25)16(24)8-14/h3-6,8-10,12H,7H2,1-2H3,(H,30,31)(H,32,34)/b4-3+

InChI Key

TVFXIBINWPOVQP-ONEGZZNKSA-N

Canonical SMILES

CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)c(C#N)cnc2cc1OC(F)(F)F

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

507.11 g/mol

Computed by RDKit

logP

5.29

Computed by ALOGPS

logS

-5.12

Computed by ALOGPS

Heavy Atom Count

35

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.