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

C27H26ClN5O2 — CID 162674796

IUPAC(3aS,6aS)-1-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxamide
SMILESO=C(Nc1cnc2[nH]ccc2c1)N1C[C@@H]2CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)[C@@H]2C1
InChIInChI=1S/C27H26ClN5O2/c28-21-4-6-23(7-5-21)35-24-3-1-2-18(12-24)15-32-11-9-20-16-33(17-25(20)32)27(34)31-22-13-19-8-10-29-26(19)30-14-22/h1-8,10,12-14,20,25H,9,11,15-17H2,(H,29,30)(H,31,34)/t20-,25+/m0/s1
InChIKeyQOBTZUHQCVTKEO-NBGIEHNGSA-N
MW487.99 g/mol
LogP5.75
Rot. Bonds5

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

(3aS,6aS)-1-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxamide (PubChem CID 162674796) has the molecular formula C27H26ClN5O2 and a molecular weight of 487.99 g/mol. Its IUPAC name is (3aS,6aS)-1-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-5-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-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxamide
PubChem CID162674796
Molecular FormulaC27H26ClN5O2
Molecular Weight487.99 g/mol
Exact Mass487.18
IUPAC Name(3aS,6aS)-1-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxamide
SMILESO=C(Nc1cnc2[nH]ccc2c1)N1C[C@@H]2CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)[C@@H]2C1
InChIInChI=1S/C27H26ClN5O2/c28-21-4-6-23(7-5-21)35-24-3-1-2-18(12-24)15-32-11-9-20-16-33(17-25(20)32)27(34)31-22-13-19-8-10-29-26(19)30-14-22/h1-8,10,12-14,20,25H,9,11,15-17H2,(H,29,30)(H,31,34)/t20-,25+/m0/s1
InChIKeyQOBTZUHQCVTKEO-NBGIEHNGSA-N
XLogP5.75
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.99
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-1-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-5-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-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxamide (CID 162674796) is (3aS,6aS)-1-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-5-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-(1H-pyrrolo[2,3-b]pyridin-5-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-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxamide is O=C(Nc1cnc2[nH]ccc2c1)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-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxamide?
The InChIKey is QOBTZUHQCVTKEO-NBGIEHNGSA-N. The full InChI is InChI=1S/C27H26ClN5O2/c28-21-4-6-23(7-5-21)35-24-3-1-2-18(12-24)15-32-11-9-20-16-33(17-25(20)32)27(34)31-22-13-19-8-10-29-26(19)30-14-22/h1-8,10,12-14,20,25H,9,11,15-17H2,(H,29,30)(H,31,34)/t20-,25+/m0/s1.
What are the key properties of (3aS,6aS)-1-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxamide?
(3aS,6aS)-1-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxamide has a molecular weight of 487.99 g/mol, XLogP of 5.75, 5 rotatable bonds, 2 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-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxamide is sourced from PubChem (CID 162674796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).