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

CovInDB Inhibitor

CI002335

Name

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

Molecular Formula

C₂₅H₂₃ClFN₅O₃

Molecular Weight

495.15 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-morpholino-but-2-enamide

InChI

InChI=1S/C25H23ClFN5O3/c1-34-23-13-21-18(12-22(23)31-24(33)3-2-6-32-7-9-35-10-8-32)25(16(14-28)15-29-21)30-17-4-5-20(27)19(26)11-17/h2-5,11-13,15H,6-10H2,1H3,(H,29,30)(H,31,33)/b3-2+

InChI Key

RAKHHLWOXRVOCS-NSCUHMNNSA-N

Canonical SMILES

COc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCOCC1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

495.15 g/mol

Computed by RDKit

logP

4

Computed by ALOGPS

logS

-4.71

Computed by ALOGPS

Heavy Atom Count

35

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

7

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.