5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]oxybenzonitrile

C37H35N5O5S — CID 118537332

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

5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]oxybenzonitrile (PubChem CID 118537332) has the molecular formula C37H35N5O5S and a molecular weight of 661.78 g/mol. Its IUPAC name is 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]oxybenzonitrile.

Molecular Properties

• Compound Name: 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]oxybenzonitrile
• PubChem CID: 118537332
• Molecular Formula: C37H35N5O5S
• Molecular Weight: 661.78 g/mol
• Exact Mass: 661.24
• IUPAC Name: 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]oxybenzonitrile
• SMILES: N#Cc1cc(-c2ccnc3c2cc(-c2ccc(N4CCOCC4)cc2)n3S(=O)(=O)c2ccccc2)ccc1O[C@@H]1CCN(C2COC2)C1
• InChI: InChI=1S/C37H35N5O5S/c38-22-28-20-27(8-11-36(28)47-31-13-15-41(23-31)30-24-46-25-30)33-12-14-39-37-34(33)21-35(42(37)48(43,44)32-4-2-1-3-5-32)26-6-9-29(10-7-26)40-16-18-45-19-17-40/h1-12,14,20-21,30-31H,13,15-19,23-25H2/t31-/m1/s1
• InChIKey: HNOIZFZRKLAFAT-WJOKGBTCSA-N
• XLogP: 5.17
• TPSA: 109.92 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.78
LogP ≤ 5	5.17
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-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]oxybenzonitrile?

The IUPAC name of 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]oxybenzonitrile (CID 118537332) is 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]oxybenzonitrile.

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

The canonical SMILES for 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]oxybenzonitrile is N#Cc1cc(-c2ccnc3c2cc(-c2ccc(N4CCOCC4)cc2)n3S(=O)(=O)c2ccccc2)ccc1O[C@@H]1CCN(C2COC2)C1.

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

The InChIKey is HNOIZFZRKLAFAT-WJOKGBTCSA-N. The full InChI is InChI=1S/C37H35N5O5S/c38-22-28-20-27(8-11-36(28)47-31-13-15-41(23-31)30-24-46-25-30)33-12-14-39-37-34(33)21-35(42(37)48(43,44)32-4-2-1-3-5-32)26-6-9-29(10-7-26)40-16-18-45-19-17-40/h1-12,14,20-21,30-31H,13,15-19,23-25H2/t31-/m1/s1.

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

5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]oxybenzonitrile has a molecular weight of 661.78 g/mol, XLogP of 5.17, 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-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]oxybenzonitrile is sourced from PubChem (CID 118537332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).