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)-pyrrolidin-3-yl]oxybenzonitrile

C71H66N10O9S2 — CID 159373983

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)-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;5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile (PubChem CID 159373983) has the molecular formula C71H66N10O9S2 and a molecular weight of 1267.50 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;5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-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;5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile
• PubChem CID: 159373983
• Molecular Formula: C71H66N10O9S2
• Molecular Weight: 1267.50 g/mol
• Exact Mass: 1266.45
• 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;5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile
• SMILES: N#Cc1cc(-c2ccnc3c2cc(-c2ccc(N4CCOCC4)cc2)n3S(=O)(=O)c2ccccc2)ccc1O[C@@H]1CCN(C2COC2)C1.N#Cc1cc(-c2ccnc3c2cc(-c2ccc(N4CCOCC4)cc2)n3S(=O)(=O)c2ccccc2)ccc1O[C@@H]1CCNC1
• InChI: InChI=1S/C37H35N5O5S.C34H31N5O4S/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;35-22-26-20-25(8-11-33(26)43-28-12-14-36-23-28)30-13-15-37-34-31(30)21-32(39(34)44(40,41)29-4-2-1-3-5-29)24-6-9-27(10-7-24)38-16-18-42-19-17-38/h1-12,14,20-21,30-31H,13,15-19,23-25H2;1-11,13,15,20-21,28,36H,12,14,16-19,23H2/t31-;28-/m11/s1
• InChIKey: LKBUKLRKPSHKAY-MPORCVOZSA-N
• XLogP: 10.22
• TPSA: 219.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1267.50
LogP ≤ 5	10.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

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;5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-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;5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile (CID 159373983) 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;5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-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;5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-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;5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile is N#Cc1cc(-c2ccnc3c2cc(-c2ccc(N4CCOCC4)cc2)n3S(=O)(=O)c2ccccc2)ccc1O[C@@H]1CCN(C2COC2)C1.N#Cc1cc(-c2ccnc3c2cc(-c2ccc(N4CCOCC4)cc2)n3S(=O)(=O)c2ccccc2)ccc1O[C@@H]1CCNC1.

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

The InChIKey is LKBUKLRKPSHKAY-MPORCVOZSA-N. The full InChI is InChI=1S/C37H35N5O5S.C34H31N5O4S/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;35-22-26-20-25(8-11-33(26)43-28-12-14-36-23-28)30-13-15-37-34-31(30)21-32(39(34)44(40,41)29-4-2-1-3-5-29)24-6-9-27(10-7-24)38-16-18-42-19-17-38/h1-12,14,20-21,30-31H,13,15-19,23-25H2;1-11,13,15,20-21,28,36H,12,14,16-19,23H2/t31-;28-/m11/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)-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;5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile has a molecular weight of 1267.50 g/mol, XLogP of 10.22, 15 rotatable bonds, 1 hydrogen bond donors, and 19 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;5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile is sourced from PubChem (CID 159373983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).