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

CovInDB Inhibitor

CI002488

Name

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

Molecular Formula

C₃₁H₂₈ClF₂N₅O₃

Molecular Weight

591.18 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C31H28ClF2N5O3/c1-4-41-29-15-26-24(14-27(29)38-30(40)6-5-9-39(2)3)31(20(16-35)17-36-26)37-23-7-8-28(25(32)13-23)42-18-19-10-21(33)12-22(34)11-19/h5-8,10-15,17H,4,9,18H2,1-3H3,(H,36,37)(H,38,40)/b6-5+

InChI Key

MZVYVYXQVKSACU-AATRIKPKSA-N

Canonical SMILES

CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cc(F)cc(F)c4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

591.18 g/mol

Computed by RDKit

logP

6

Computed by ALOGPS

logS

-5.18

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.