5-[3-(difluoromethyl)-4-[4-[3-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-1-hydroxycyclohexyl]-2-oxopropylidene]piperidin-1-yl]phenyl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine

C49H50F5N7O7S — CID 166900242

About 5-[3-(difluoromethyl)-4-[4-[3-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-1-hydroxycyclohexyl]-2-oxopropylidene]piperidin-1-yl]phenyl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine

5-[3-(difluoromethyl)-4-[4-[3-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-1-hydroxycyclohexyl]-2-oxopropylidene]piperidin-1-yl]phenyl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 166900242) has the molecular formula C49H50F5N7O7S and a molecular weight of 976.04 g/mol. Its IUPAC name is 5-[3-(difluoromethyl)-4-[4-[3-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-1-hydroxycyclohexyl]-2-oxopropylidene]piperidin-1-yl]phenyl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 5-[3-(difluoromethyl)-4-[4-[3-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-1-hydroxycyclohexyl]-2-oxopropylidene]piperidin-1-yl]phenyl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine
• PubChem CID: 166900242
• Molecular Formula: C49H50F5N7O7S
• Molecular Weight: 976.04 g/mol
• Exact Mass: 975.34
• IUPAC Name: 5-[3-(difluoromethyl)-4-[4-[3-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-1-hydroxycyclohexyl]-2-oxopropylidene]piperidin-1-yl]phenyl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine
• SMILES: CCN(C)S(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(N5CCC(=CC(=O)CC6(O)CCC(c7ccc(NC8CCC(=O)NC8=O)cc7F)CC6)CC5)c(C(F)F)c4)cc23)c1F
• InChI: InChI=1S/C49H50F5N7O7S/c1-3-60(2)69(67,68)59-39-8-7-37(50)43(44(39)52)45(64)36-26-56-47-34(36)22-30(25-55-47)29-4-10-41(35(21-29)46(53)54)61-18-14-27(15-19-61)20-32(62)24-49(66)16-12-28(13-17-49)33-6-5-31(23-38(33)51)57-40-9-11-42(63)58-48(40)65/h4-8,10,20-23,25-26,28,40,46,57,59,66H,3,9,11-19,24H2,1-2H3,(H,55,56)(H,58,63,65)
• InChIKey: WYGJJFLIZCIQSG-UHFFFAOYSA-N
• XLogP: 8.22
• TPSA: 193.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	976.04
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-(difluoromethyl)-4-[4-[3-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-1-hydroxycyclohexyl]-2-oxopropylidene]piperidin-1-yl]phenyl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine?

The IUPAC name of 5-[3-(difluoromethyl)-4-[4-[3-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-1-hydroxycyclohexyl]-2-oxopropylidene]piperidin-1-yl]phenyl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine (CID 166900242) is 5-[3-(difluoromethyl)-4-[4-[3-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-1-hydroxycyclohexyl]-2-oxopropylidene]piperidin-1-yl]phenyl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine.

What is the SMILES notation for 5-[3-(difluoromethyl)-4-[4-[3-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-1-hydroxycyclohexyl]-2-oxopropylidene]piperidin-1-yl]phenyl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine?

The canonical SMILES for 5-[3-(difluoromethyl)-4-[4-[3-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-1-hydroxycyclohexyl]-2-oxopropylidene]piperidin-1-yl]phenyl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine is CCN(C)S(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(N5CCC(=CC(=O)CC6(O)CCC(c7ccc(NC8CCC(=O)NC8=O)cc7F)CC6)CC5)c(C(F)F)c4)cc23)c1F.

What is the InChIKey of 5-[3-(difluoromethyl)-4-[4-[3-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-1-hydroxycyclohexyl]-2-oxopropylidene]piperidin-1-yl]phenyl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine?

The InChIKey is WYGJJFLIZCIQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H50F5N7O7S/c1-3-60(2)69(67,68)59-39-8-7-37(50)43(44(39)52)45(64)36-26-56-47-34(36)22-30(25-55-47)29-4-10-41(35(21-29)46(53)54)61-18-14-27(15-19-61)20-32(62)24-49(66)16-12-28(13-17-49)33-6-5-31(23-38(33)51)57-40-9-11-42(63)58-48(40)65/h4-8,10,20-23,25-26,28,40,46,57,59,66H,3,9,11-19,24H2,1-2H3,(H,55,56)(H,58,63,65).

What are the key properties of 5-[3-(difluoromethyl)-4-[4-[3-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-1-hydroxycyclohexyl]-2-oxopropylidene]piperidin-1-yl]phenyl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine?

5-[3-(difluoromethyl)-4-[4-[3-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-1-hydroxycyclohexyl]-2-oxopropylidene]piperidin-1-yl]phenyl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 976.04 g/mol, XLogP of 8.22, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(difluoromethyl)-4-[4-[3-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-1-hydroxycyclohexyl]-2-oxopropylidene]piperidin-1-yl]phenyl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 166900242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).