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

C25H25ClN4O2 — CID 162658489

IUPAC(3aS,6aS)-1-[[3-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxamide
SMILESO=C(Nc1cccnc1)N1C[C@@H]2CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)[C@@H]2C1
InChIInChI=1S/C25H25ClN4O2/c26-20-6-8-22(9-7-20)32-23-5-1-3-18(13-23)15-29-12-10-19-16-30(17-24(19)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+/m0/s1
InChIKeyNWVVCDRSNYMSSZ-YADARESESA-N
MW448.95 g/mol
LogP5.27
Rot. Bonds5

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

(3aS,6aS)-1-[[3-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxamide (PubChem CID 162658489) has the molecular formula C25H25ClN4O2 and a molecular weight of 448.95 g/mol. Its IUPAC name is (3aS,6aS)-1-[[3-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxamide.

Molecular Properties

Compound Name(3aS,6aS)-1-[[3-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxamide
PubChem CID162658489
Molecular FormulaC25H25ClN4O2
Molecular Weight448.95 g/mol
Exact Mass448.17
IUPAC Name(3aS,6aS)-1-[[3-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxamide
SMILESO=C(Nc1cccnc1)N1C[C@@H]2CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)[C@@H]2C1
InChIInChI=1S/C25H25ClN4O2/c26-20-6-8-22(9-7-20)32-23-5-1-3-18(13-23)15-29-12-10-19-16-30(17-24(19)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+/m0/s1
InChIKeyNWVVCDRSNYMSSZ-YADARESESA-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

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-1-[[3-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxamide?
The IUPAC name of (3aS,6aS)-1-[[3-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxamide (CID 162658489) is (3aS,6aS)-1-[[3-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxamide.
What is the SMILES notation for (3aS,6aS)-1-[[3-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxamide?
The canonical SMILES for (3aS,6aS)-1-[[3-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxamide is O=C(Nc1cccnc1)N1C[C@@H]2CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)[C@@H]2C1.
What is the InChIKey of (3aS,6aS)-1-[[3-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxamide?
The InChIKey is NWVVCDRSNYMSSZ-YADARESESA-N. The full InChI is InChI=1S/C25H25ClN4O2/c26-20-6-8-22(9-7-20)32-23-5-1-3-18(13-23)15-29-12-10-19-16-30(17-24(19)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+/m0/s1.
What are the key properties of (3aS,6aS)-1-[[3-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxamide?
(3aS,6aS)-1-[[3-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-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 (3aS,6aS)-1-[[3-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxamide is sourced from PubChem (CID 162658489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).