5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-1-(2,2-difluoroethyl)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;2-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile

C100H93F4N15O10S2 — CID 158954890

About 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-1-(2,2-difluoroethyl)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;2-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile

5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-1-(2,2-difluoroethyl)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;2-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile (PubChem CID 158954890) has the molecular formula C100H93F4N15O10S2 and a molecular weight of 1805.06 g/mol. Its IUPAC name is 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-1-(2,2-difluoroethyl)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;2-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-1-(2,2-difluoroethyl)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;2-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
• PubChem CID: 158954890
• Molecular Formula: C100H93F4N15O10S2
• Molecular Weight: 1805.06 g/mol
• Exact Mass: 1803.66
• IUPAC Name: 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-1-(2,2-difluoroethyl)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;2-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
• SMILES: N#Cc1cc(-c2ccnc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1O[C@@H]1CCN(CC(F)F)C1.N#Cc1cc(-c2ccnc3c2cc(-c2ccc(N4CCOCC4)cc2)n3S(=O)(=O)c2ccccc2)ccc1O[C@@H]1CCN(CC(F)F)C1.N#Cc1cc(-c2ccnc3c2cc(-c2ccc(N4CCOCC4)cc2)n3S(=O)(=O)c2ccccc2)ccc1O[C@@H]1CCNC1
• InChI: InChI=1S/C36H33F2N5O4S.C34H31N5O4S.C30H29F2N5O2/c37-35(38)24-41-15-13-29(23-41)47-34-11-8-26(20-27(34)22-39)31-12-14-40-36-32(31)21-33(43(36)48(44,45)30-4-2-1-3-5-30)25-6-9-28(10-7-25)42-16-18-46-19-17-42;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;31-29(32)19-36-10-8-24(18-36)39-28-6-3-21(15-22(28)17-33)25-7-9-34-30-26(25)16-27(35-30)20-1-4-23(5-2-20)37-11-13-38-14-12-37/h1-12,14,20-21,29,35H,13,15-19,23-24H2;1-11,13,15,20-21,28,36H,12,14,16-19,23H2;1-7,9,15-16,24,29H,8,10-14,18-19H2,(H,34,35)/t29-;28-;24-/m111/s1
• InChIKey: JLWNASZTCQBIRS-QJYJGURISA-N
• XLogP: 16.41
• TPSA: 287.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 24
• Rotatable Bonds: 23
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1805.06
LogP ≤ 5	16.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	24

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-(2,2-difluoroethyl)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;2-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?

The IUPAC name of 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-1-(2,2-difluoroethyl)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;2-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile (CID 158954890) is 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-1-(2,2-difluoroethyl)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;2-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile.

What is the SMILES notation for 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-1-(2,2-difluoroethyl)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;2-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?

The canonical SMILES for 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-1-(2,2-difluoroethyl)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;2-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile is N#Cc1cc(-c2ccnc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1O[C@@H]1CCN(CC(F)F)C1.N#Cc1cc(-c2ccnc3c2cc(-c2ccc(N4CCOCC4)cc2)n3S(=O)(=O)c2ccccc2)ccc1O[C@@H]1CCN(CC(F)F)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-(2,2-difluoroethyl)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;2-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?

The InChIKey is JLWNASZTCQBIRS-QJYJGURISA-N. The full InChI is InChI=1S/C36H33F2N5O4S.C34H31N5O4S.C30H29F2N5O2/c37-35(38)24-41-15-13-29(23-41)47-34-11-8-26(20-27(34)22-39)31-12-14-40-36-32(31)21-33(43(36)48(44,45)30-4-2-1-3-5-30)25-6-9-28(10-7-25)42-16-18-46-19-17-42;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;31-29(32)19-36-10-8-24(18-36)39-28-6-3-21(15-22(28)17-33)25-7-9-34-30-26(25)16-27(35-30)20-1-4-23(5-2-20)37-11-13-38-14-12-37/h1-12,14,20-21,29,35H,13,15-19,23-24H2;1-11,13,15,20-21,28,36H,12,14,16-19,23H2;1-7,9,15-16,24,29H,8,10-14,18-19H2,(H,34,35)/t29-;28-;24-/m111/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-(2,2-difluoroethyl)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;2-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?

5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-1-(2,2-difluoroethyl)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;2-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile has a molecular weight of 1805.06 g/mol, XLogP of 16.41, 23 rotatable bonds, 2 hydrogen bond donors, and 24 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-(2,2-difluoroethyl)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;2-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile is sourced from PubChem (CID 158954890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).