5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[1-(2-cyanoacetyl)piperidin-4-yl]oxybenzonitrile

C38H34N6O5S — CID 118537335

About 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[1-(2-cyanoacetyl)piperidin-4-yl]oxybenzonitrile

5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[1-(2-cyanoacetyl)piperidin-4-yl]oxybenzonitrile (PubChem CID 118537335) has the molecular formula C38H34N6O5S and a molecular weight of 686.79 g/mol. Its IUPAC name is 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[1-(2-cyanoacetyl)piperidin-4-yl]oxybenzonitrile.

Molecular Properties

• Compound Name: 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[1-(2-cyanoacetyl)piperidin-4-yl]oxybenzonitrile
• PubChem CID: 118537335
• Molecular Formula: C38H34N6O5S
• Molecular Weight: 686.79 g/mol
• Exact Mass: 686.23
• IUPAC Name: 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[1-(2-cyanoacetyl)piperidin-4-yl]oxybenzonitrile
• SMILES: N#CCC(=O)N1CCC(Oc2ccc(-c3ccnc4c3cc(-c3ccc(N5CCOCC5)cc3)n4S(=O)(=O)c3ccccc3)cc2C#N)CC1
• InChI: InChI=1S/C38H34N6O5S/c39-16-12-37(45)43-18-14-31(15-19-43)49-36-11-8-28(24-29(36)26-40)33-13-17-41-38-34(33)25-35(44(38)50(46,47)32-4-2-1-3-5-32)27-6-9-30(10-7-27)42-20-22-48-23-21-42/h1-11,13,17,24-25,31H,12,14-15,18-23H2
• InChIKey: QBCLNIWJQURBTP-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 141.55 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.79
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[1-(2-cyanoacetyl)piperidin-4-yl]oxybenzonitrile?

The IUPAC name of 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[1-(2-cyanoacetyl)piperidin-4-yl]oxybenzonitrile (CID 118537335) is 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[1-(2-cyanoacetyl)piperidin-4-yl]oxybenzonitrile.

What is the SMILES notation for 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[1-(2-cyanoacetyl)piperidin-4-yl]oxybenzonitrile?

The canonical SMILES for 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[1-(2-cyanoacetyl)piperidin-4-yl]oxybenzonitrile is N#CCC(=O)N1CCC(Oc2ccc(-c3ccnc4c3cc(-c3ccc(N5CCOCC5)cc3)n4S(=O)(=O)c3ccccc3)cc2C#N)CC1.

What is the InChIKey of 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[1-(2-cyanoacetyl)piperidin-4-yl]oxybenzonitrile?

The InChIKey is QBCLNIWJQURBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34N6O5S/c39-16-12-37(45)43-18-14-31(15-19-43)49-36-11-8-28(24-29(36)26-40)33-13-17-41-38-34(33)25-35(44(38)50(46,47)32-4-2-1-3-5-32)27-6-9-30(10-7-27)42-20-22-48-23-21-42/h1-11,13,17,24-25,31H,12,14-15,18-23H2.

What are the key properties of 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[1-(2-cyanoacetyl)piperidin-4-yl]oxybenzonitrile?

5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[1-(2-cyanoacetyl)piperidin-4-yl]oxybenzonitrile has a molecular weight of 686.79 g/mol, XLogP of 5.60, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[1-(2-cyanoacetyl)piperidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 118537335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).