N-[2-[3-[[(E)-4-(Dimethylamino)but-2-enoyl]amino]anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide

CovInDB Inhibitor

CI001541

Name

N-[2-[3-[[(E)-4-(Dimethylamino)but-2-enoyl]amino]anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide

Molecular Formula

C₃₂H₃₀F₃N₇O₃

Molecular Weight

617.6 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

N-[2-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide

InChI

InChI=1S/C32H30F3N7O3/c1-20-12-13-25(39-29(44)21-7-4-8-22(15-21)32(33,34)35)17-27(20)30(45)40-26-18-36-31(37-19-26)41-24-10-5-9-23(16-24)38-28(43)11-6-14-42(2)3/h4-13,15-19H,14H2,1-3H3,(H,38,43)(H,39,44)(H,40,45)(H,36,37,41)/b11-6+

InChI Key

HRJPAWRABHUYPD-IZZDOVSWSA-N

Canonical SMILES

Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(Nc2cccc(NC(=O)/C=C/CN(C)C)c2)nc1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

617.6 g/mol

Computed by RDKit

logP

4.17

Computed by ALOGPS

logS

-5.43

Computed by ALOGPS

Heavy Atom Count

45

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

7

Computed by RDKit

Hydrogen Bond Donor Count

4

Computed by RDKit

Rotatable Bond Count

10

Computed by RDKit

Topological Polar Surface Area

128.35 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.