(3aR,6aS)-2-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(5-chloropyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide

CovInDB Inhibitor

CI006318

Name

(3aR,6aS)-2-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(5-chloropyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide

Molecular Formula

C₂₄H₂₃Cl₂N₅O₂

Molecular Weight

483.1228803 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

(3aR,6aS)-2-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(5-chloropyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide

InChI

InChI=1S/C24H23Cl2N5O2/c25-19-4-6-20(7-5-19)33-21-3-1-2-16(8-21)10-30-11-17-13-31(14-18(17)12-30)24(32)29-23-22(26)9-27-15-28-23/h1-9,15,17-18H,10-14H2,(H,27,28,29,32)/t17-,18+

InChI Key

IAPQDWMPPPKKHD-HDICACEKSA-N

Canonical SMILES

O=C(Nc1ncncc1Cl)N1C[C@@H]2CN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C[C@@H]2C1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

483.1228803 g/mol

Computed by RDKit

logP

4.332

Computed by ALOGPS

logS

-4.557

Computed by ALOGPS

Heavy Atom Count

33

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

5

Computed by RDKit

Hydrogen Bond Donor Count

1

Computed by RDKit

Rotatable Bond Count

5

Computed by RDKit

Topological Polar Surface Area

70.59 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.