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

C36H33F2N5O4S — CID 118552001

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)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]oxybenzonitrile (PubChem CID 118552001) has the molecular formula C36H33F2N5O4S and a molecular weight of 669.75 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.

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
• PubChem CID: 118552001
• Molecular Formula: C36H33F2N5O4S
• Molecular Weight: 669.75 g/mol
• Exact Mass: 669.22
• 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
• SMILES: N#Cc1cc(-c2ccnc3c2cc(-c2ccc(N4CCOCC4)cc2)n3S(=O)(=O)c2ccccc2)ccc1O[C@@H]1CCN(CC(F)F)C1
• InChI: InChI=1S/C36H33F2N5O4S/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/h1-12,14,20-21,29,35H,13,15-19,23-24H2/t29-/m1/s1
• InChIKey: FGLHWXPOLIMMNM-GDLZYMKVSA-N
• XLogP: 6.03
• TPSA: 100.69 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.75
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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?

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 (CID 118552001) 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.

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?

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 is N#Cc1cc(-c2ccnc3c2cc(-c2ccc(N4CCOCC4)cc2)n3S(=O)(=O)c2ccccc2)ccc1O[C@@H]1CCN(CC(F)F)C1.

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?

The InChIKey is FGLHWXPOLIMMNM-GDLZYMKVSA-N. The full InChI is InChI=1S/C36H33F2N5O4S/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/h1-12,14,20-21,29,35H,13,15-19,23-24H2/t29-/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-(2,2-difluoroethyl)pyrrolidin-3-yl]oxybenzonitrile?

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 has a molecular weight of 669.75 g/mol, XLogP of 6.03, 9 rotatable bonds, 0 hydrogen bond donors, and 9 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 is sourced from PubChem (CID 118552001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).