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

CovInDB Inhibitor

CI005510

Name

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

Molecular Formula

C₃₃H₃₀Cl₂F₃N₇O₆

Molecular Weight

747.1586717 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]-2-methyl-phenyl]-1H-pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid

InChI

InChI=1S/C31H29Cl2N7O4.C2HF3O2/c1-18-15-21(36-29(42)19-7-4-8-20(16-19)35-26(41)11-6-14-40(2)3)12-13-24(18)37-31(44)28-25(17-34-39-28)38-30(43)27-22(32)9-5-10-23(27)33;3-2(4,5)1(6)7/h4-13,15-17H,14H2,1-3H3,(H,34,39)(H,35,41)(H,36,42)(H,37,44)(H,38,43);(H,6,7)/b11-6+;

InChI Key

MLBMTAIWGQZBAI-ICSBZGNSSA-N

Canonical SMILES

Cc1cc(NC(=O)c2cccc(NC(=O)/C=C/CN(C)C)c2)ccc1NC(=O)c1n[nH]cc1NC(=O)c1c(Cl)cccc1Cl.O=C(O)C(F)(F)F

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

747.1586717 g/mol

Computed by RDKit

logP

4.336

Computed by ALOGPS

logS

-5.822

Computed by ALOGPS

Heavy Atom Count

51

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.