N-[4-[4-chloro-3-(trifluoromethyl)anilino]-7-[(3S)-tetrahydrofuran-3-yl]oxy-quinazolin-6-yl]prop-2-enamide

CovInDB Inhibitor

CI003546

Name

N-[4-[4-chloro-3-(trifluoromethyl)anilino]-7-[(3S)-tetrahydrofuran-3-yl]oxy-quinazolin-6-yl]prop-2-enamide

Molecular Formula

C₂₂H₁₈ClF₃N₄O₃

Molecular Weight

478.1 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

N-[4-[4-chloro-3-(trifluoromethyl)anilino]-7-[(3S)-tetrahydrofuran-3-yl]oxy-quinazolin-6-yl]prop-2-enamide

InChI

InChI=1S/C22H18ClF3N4O3/c1-2-20(31)30-18-8-14-17(9-19(18)33-13-5-6-32-10-13)27-11-28-21(14)29-12-3-4-16(23)15(7-12)22(24,25)26/h2-4,7-9,11,13H,1,5-6,10H2,(H,30,31)(H,27,28,29)/t13-/m0/s1

InChI Key

NPKOZYOFDUHYDT-ZDUSSCGKSA-N

Canonical SMILES

C=CC(=O)Nc1cc2c(Nc3ccc(Cl)c(C(F)(F)F)c3)ncnc2cc1O[C@H]1CCOC1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

478.1 g/mol

Computed by RDKit

logP

4.4

Computed by ALOGPS

logS

-4.86

Computed by ALOGPS

Heavy Atom Count

33

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

6

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

6

Computed by RDKit

Topological Polar Surface Area

85.37 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.