5-[4-[[4-[1-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-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

C53H58F2N10O8S — CID 162518857

About 5-[4-[[4-[1-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-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-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-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 162518857) has the molecular formula C53H58F2N10O8S and a molecular weight of 1033.17 g/mol. Its IUPAC name is 5-[4-[[4-[1-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-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-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-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: 162518857
• Molecular Formula: C53H58F2N10O8S
• Molecular Weight: 1033.17 g/mol
• Exact Mass: 1032.41
• IUPAC Name: 5-[4-[[4-[1-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-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)CC7CCN(c8cccc9c8C(=O)N(C8CCC(=O)NC8=O)C9=O)CC7)CC6)CC5)cc4)cc23)c1F
• InChI: InChI=1S/C53H58F2N10O8S/c1-3-60(2)74(72,73)59-41-12-11-40(54)47(48(41)55)49(68)39-30-57-50-38(39)28-35(29-56-50)34-9-7-33(8-10-34)31-61-23-25-62(26-24-61)36-17-21-64(22-18-36)45(67)27-32-15-19-63(20-16-32)42-6-4-5-37-46(42)53(71)65(52(37)70)43-13-14-44(66)58-51(43)69/h4-12,28-30,32,36,43,59H,3,13-27,31H2,1-2H3,(H,56,57)(H,58,66,69)
• InChIKey: WLEQAFZPPIDJIV-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 208.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1033.17
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-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-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-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 162518857) is 5-[4-[[4-[1-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-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-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-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-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-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)CC7CCN(c8cccc9c8C(=O)N(C8CCC(=O)NC8=O)C9=O)CC7)CC6)CC5)cc4)cc23)c1F.

What is the InChIKey of 5-[4-[[4-[1-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-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 WLEQAFZPPIDJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H58F2N10O8S/c1-3-60(2)74(72,73)59-41-12-11-40(54)47(48(41)55)49(68)39-30-57-50-38(39)28-35(29-56-50)34-9-7-33(8-10-34)31-61-23-25-62(26-24-61)36-17-21-64(22-18-36)45(67)27-32-15-19-63(20-16-32)42-6-4-5-37-46(42)53(71)65(52(37)70)43-13-14-44(66)58-51(43)69/h4-12,28-30,32,36,43,59H,3,13-27,31H2,1-2H3,(H,56,57)(H,58,66,69).

What are the key properties of 5-[4-[[4-[1-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-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-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-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 1033.17 g/mol, XLogP of 5.16, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[4-[1-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-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 162518857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).