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

C51H60F2N10O6S — CID 163643093

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

5-[4-[[4-[1-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetyl]piperidin-4-yl]piperazin-1-yl]methyl]phenyl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 163643093) has the molecular formula C51H60F2N10O6S and a molecular weight of 979.17 g/mol. Its IUPAC name is 5-[4-[[4-[1-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetyl]piperidin-4-yl]piperazin-1-yl]methyl]phenyl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 5-[4-[[4-[1-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetyl]piperidin-4-yl]piperazin-1-yl]methyl]phenyl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine
• PubChem CID: 163643093
• Molecular Formula: C51H60F2N10O6S
• Molecular Weight: 979.17 g/mol
• Exact Mass: 978.44
• IUPAC Name: 5-[4-[[4-[1-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetyl]piperidin-4-yl]piperazin-1-yl]methyl]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(CN5CCN(C6CCN(C(=O)CN7CCC(c8ccc(NC9CCC(=O)NC9=O)cc8)CC7)CC6)CC5)cc4)cc23)c1F
• InChI: InChI=1S/C51H60F2N10O6S/c1-3-59(2)70(68,69)58-43-13-12-42(52)47(48(43)53)49(66)41-30-55-50-40(41)28-37(29-54-50)35-6-4-33(5-7-35)31-61-24-26-62(27-25-61)39-18-22-63(23-19-39)46(65)32-60-20-16-36(17-21-60)34-8-10-38(11-9-34)56-44-14-15-45(64)57-51(44)67/h4-13,28-30,36,39,44,56,58H,3,14-27,31-32H2,1-2H3,(H,54,55)(H,57,64,67)
• InChIKey: IFYWMKLUUUIHHC-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 183.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	979.17
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[4-[[4-[1-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetyl]piperidin-4-yl]piperazin-1-yl]methyl]phenyl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine (CID 163643093) is 5-[4-[[4-[1-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetyl]piperidin-4-yl]piperazin-1-yl]methyl]phenyl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine.

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

The canonical SMILES for 5-[4-[[4-[1-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetyl]piperidin-4-yl]piperazin-1-yl]methyl]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(CN5CCN(C6CCN(C(=O)CN7CCC(c8ccc(NC9CCC(=O)NC9=O)cc8)CC7)CC6)CC5)cc4)cc23)c1F.

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

The InChIKey is IFYWMKLUUUIHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H60F2N10O6S/c1-3-59(2)70(68,69)58-43-13-12-42(52)47(48(43)53)49(66)41-30-55-50-40(41)28-37(29-54-50)35-6-4-33(5-7-35)31-61-24-26-62(27-25-61)39-18-22-63(23-19-39)46(65)32-60-20-16-36(17-21-60)34-8-10-38(11-9-34)56-44-14-15-45(64)57-51(44)67/h4-13,28-30,36,39,44,56,58H,3,14-27,31-32H2,1-2H3,(H,54,55)(H,57,64,67).

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

5-[4-[[4-[1-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetyl]piperidin-4-yl]piperazin-1-yl]methyl]phenyl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 979.17 g/mol, XLogP of 5.55, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[4-[1-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetyl]piperidin-4-yl]piperazin-1-yl]methyl]phenyl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 163643093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).