(E)-N-[3-cyano-4-[3,5-dichloro-4-[(3-fluorophenyl)methoxy]anilino]-7-ethoxy-6-quinolyl]-4-(dimethylamino)but-2-enamide

CovInDB Inhibitor

CI002487

Name

(E)-N-[3-cyano-4-[3,5-dichloro-4-[(3-fluorophenyl)methoxy]anilino]-7-ethoxy-6-quinolyl]-4-(dimethylamino)but-2-enamide

Molecular Formula

C₃₁H₂₈Cl₂FN₅O₃

Molecular Weight

607.16 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

(E)-N-[3-cyano-4-[3,5-dichloro-4-[(3-fluorophenyl)methoxy]anilino]-7-ethoxy-6-quinolyl]-4-(dimethylamino)but-2-enamide

InChI

InChI=1S/C31H28Cl2FN5O3/c1-4-41-28-15-26-23(14-27(28)38-29(40)9-6-10-39(2)3)30(20(16-35)17-36-26)37-22-12-24(32)31(25(33)13-22)42-18-19-7-5-8-21(34)11-19/h5-9,11-15,17H,4,10,18H2,1-3H3,(H,36,37)(H,38,40)/b9-6+

InChI Key

MSNUOLHOXQPCSP-RMKNXTFCSA-N

Canonical SMILES

CCOc1cc2ncc(C#N)c(Nc3cc(Cl)c(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

607.16 g/mol

Computed by RDKit

logP

6.32

Computed by ALOGPS

logS

-5.32

Computed by ALOGPS

Heavy Atom Count

42

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

7

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

11

Computed by RDKit

Topological Polar Surface Area

99.51 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.