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

CovInDB Inhibitor

CI006335

Name

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

Molecular Formula

C₂₄H₂₄ClN₅O₂

Molecular Weight

449.1618527 g/mol

Structure

  Warhead   Similar Compounds

  Download

SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C24H24ClN5O2/c25-20-4-6-21(7-5-20)32-22-3-1-2-17(10-22)11-29-12-18-14-30(15-19(18)13-29)24(31)28-23-8-9-26-16-27-23/h1-10,16,18-19H,11-15H2,(H,26,27,28,31)/t18-,19+

InChI Key

WWPPTDUJSIQFQS-KDURUIRLSA-N

Canonical SMILES

O=C(Nc1ccncn1)N1C[C@@H]2CN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C[C@@H]2C1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

449.1618527 g/mol

Computed by RDKit

logP

4.092

Computed by ALOGPS

logS

-4.354

Computed by ALOGPS

Heavy Atom Count

32

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

  Download

No similar natural compounds found for this inhibitor.