(E)-N-[4-(3-chloro-4-fluoro-anilino)-7-[(3S)-tetrahydrofuran-3-yl]oxy-quinazolin-6-yl]-4-(3,3-difluoroazetidin-1-yl)but-2-enamide

CovInDB Inhibitor

CI003576

Name

(E)-N-[4-(3-chloro-4-fluoro-anilino)-7-[(3S)-tetrahydrofuran-3-yl]oxy-quinazolin-6-yl]-4-(3,3-difluoroazetidin-1-yl)but-2-enamide

Molecular Formula

C₂₅H₂₃ClF₃N₅O₃

Molecular Weight

533.14 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

(E)-N-[4-(3-chloro-4-fluoro-anilino)-7-[(3S)-tetrahydrofuran-3-yl]oxy-quinazolin-6-yl]-4-(3,3-difluoroazetidin-1-yl)but-2-enamide

InChI

InChI=1S/C25H23ClF3N5O3/c26-18-8-15(3-4-19(18)27)32-24-17-9-21(33-23(35)2-1-6-34-12-25(28,29)13-34)22(10-20(17)30-14-31-24)37-16-5-7-36-11-16/h1-4,8-10,14,16H,5-7,11-13H2,(H,33,35)(H,30,31,32)/b2-1+/t16-/m0/s1

InChI Key

PPEZEEAPLYITCF-PYKQWIPUSA-N

Canonical SMILES

O=C(/C=C/CN1CC(F)(F)C1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

533.14 g/mol

Computed by RDKit

logP

4.05

Computed by ALOGPS

logS

-4.77

Computed by ALOGPS

Heavy Atom Count

37

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

7

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

8

Computed by RDKit

Topological Polar Surface Area

88.61 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.