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

C25H25ClN4O2 — CID 162649417

IUPAC(3aR,6aR)-5-[[3-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxamide
SMILESO=C(Nc1cccnc1)N1CC[C@@H]2CN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C[C@@H]21
InChIInChI=1S/C25H25ClN4O2/c26-20-6-8-22(9-7-20)32-23-5-1-3-18(13-23)15-29-16-19-10-12-30(24(19)17-29)25(31)28-21-4-2-11-27-14-21/h1-9,11,13-14,19,24H,10,12,15-17H2,(H,28,31)/t19-,24+/m1/s1
InChIKeyLUJVTFYYBRRLRY-DVECYGJZSA-N
MW448.95 g/mol
LogP5.27
Rot. Bonds5

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

(3aR,6aR)-5-[[3-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxamide (PubChem CID 162649417) has the molecular formula C25H25ClN4O2 and a molecular weight of 448.95 g/mol. Its IUPAC name is (3aR,6aR)-5-[[3-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxamide.

Molecular Properties

Compound Name(3aR,6aR)-5-[[3-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxamide
PubChem CID162649417
Molecular FormulaC25H25ClN4O2
Molecular Weight448.95 g/mol
Exact Mass448.17
IUPAC Name(3aR,6aR)-5-[[3-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxamide
SMILESO=C(Nc1cccnc1)N1CC[C@@H]2CN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C[C@@H]21
InChIInChI=1S/C25H25ClN4O2/c26-20-6-8-22(9-7-20)32-23-5-1-3-18(13-23)15-29-16-19-10-12-30(24(19)17-29)25(31)28-21-4-2-11-27-14-21/h1-9,11,13-14,19,24H,10,12,15-17H2,(H,28,31)/t19-,24+/m1/s1
InChIKeyLUJVTFYYBRRLRY-DVECYGJZSA-N
XLogP5.27
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.95
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,6aR)-5-[[3-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-[[3-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxamide?
The IUPAC name of (3aR,6aR)-5-[[3-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxamide (CID 162649417) is (3aR,6aR)-5-[[3-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxamide.
What is the SMILES notation for (3aR,6aR)-5-[[3-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxamide?
The canonical SMILES for (3aR,6aR)-5-[[3-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxamide is O=C(Nc1cccnc1)N1CC[C@@H]2CN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C[C@@H]21.
What is the InChIKey of (3aR,6aR)-5-[[3-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxamide?
The InChIKey is LUJVTFYYBRRLRY-DVECYGJZSA-N. The full InChI is InChI=1S/C25H25ClN4O2/c26-20-6-8-22(9-7-20)32-23-5-1-3-18(13-23)15-29-16-19-10-12-30(24(19)17-29)25(31)28-21-4-2-11-27-14-21/h1-9,11,13-14,19,24H,10,12,15-17H2,(H,28,31)/t19-,24+/m1/s1.
What are the key properties of (3aR,6aR)-5-[[3-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxamide?
(3aR,6aR)-5-[[3-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxamide has a molecular weight of 448.95 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-[[3-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxamide is sourced from PubChem (CID 162649417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).