4-[(2,6-dichlorobenzoyl)amino]-N-[4-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]phenyl]-1H-pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid

CovInDB Inhibitor

CI005508

Name

4-[(2,6-dichlorobenzoyl)amino]-N-[4-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]phenyl]-1H-pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid

Molecular Formula

C₃₂H₂₈Cl₂F₃N₇O₆

Molecular Weight

733.1430216 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

4-[(2,6-dichlorobenzoyl)amino]-N-[4-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]phenyl]-1H-pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid

InChI

InChI=1S/C30H27Cl2N7O4.C2HF3O2/c1-39(2)15-5-10-25(40)34-21-7-3-6-18(16-21)28(41)35-19-11-13-20(14-12-19)36-30(43)27-24(17-33-38-27)37-29(42)26-22(31)8-4-9-23(26)32;3-2(4,5)1(6)7/h3-14,16-17H,15H2,1-2H3,(H,33,38)(H,34,40)(H,35,41)(H,36,43)(H,37,42);(H,6,7)/b10-5+;

InChI Key

NAGPRCAXXKTFSA-OAZHBLANSA-N

Canonical SMILES

CN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2ccc(NC(=O)c3n[nH]cc3NC(=O)c3c(Cl)cccc3Cl)cc2)c1.O=C(O)C(F)(F)F

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

733.1430216 g/mol

Computed by RDKit

logP

4.143

Computed by ALOGPS

logS

-6.066

Computed by ALOGPS

Heavy Atom Count

50

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

7

Computed by RDKit

Hydrogen Bond Donor Count

6

Computed by RDKit

Rotatable Bond Count

10

Computed by RDKit

Topological Polar Surface Area

185.62 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.