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

C44H49F2N9O6S — CID 166899652

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

5-[6-[4-[2-[4-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]piperidin-1-yl]ethyl]piperazin-1-yl]-3-pyridinyl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 166899652) has the molecular formula C44H49F2N9O6S and a molecular weight of 870.00 g/mol. Its IUPAC name is 5-[6-[4-[2-[4-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]piperidin-1-yl]ethyl]piperazin-1-yl]-3-pyridinyl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 5-[6-[4-[2-[4-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]piperidin-1-yl]ethyl]piperazin-1-yl]-3-pyridinyl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine
• PubChem CID: 166899652
• Molecular Formula: C44H49F2N9O6S
• Molecular Weight: 870.00 g/mol
• Exact Mass: 869.35
• IUPAC Name: 5-[6-[4-[2-[4-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]piperidin-1-yl]ethyl]piperazin-1-yl]-3-pyridinyl]-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(N5CCN(CCN6CCC(c7ccc(OC8CCC(=O)NC8=O)cc7)CC6)CC5)nc4)cc23)c1F
• InChI: InChI=1S/C44H49F2N9O6S/c1-3-52(2)62(59,60)51-36-10-9-35(45)40(41(36)46)42(57)34-27-49-43-33(34)24-31(26-48-43)30-6-12-38(47-25-30)55-22-20-54(21-23-55)19-18-53-16-14-29(15-17-53)28-4-7-32(8-5-28)61-37-11-13-39(56)50-44(37)58/h4-10,12,24-27,29,37,51H,3,11,13-23H2,1-2H3,(H,48,49)(H,50,56,58)
• InChIKey: CGUVOYSSGNLFNC-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 173.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.00
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	3
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-[6-[4-[2-[4-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]piperidin-1-yl]ethyl]piperazin-1-yl]-3-pyridinyl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine?

The IUPAC name of 5-[6-[4-[2-[4-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]piperidin-1-yl]ethyl]piperazin-1-yl]-3-pyridinyl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine (CID 166899652) is 5-[6-[4-[2-[4-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]piperidin-1-yl]ethyl]piperazin-1-yl]-3-pyridinyl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine.

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

The canonical SMILES for 5-[6-[4-[2-[4-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]piperidin-1-yl]ethyl]piperazin-1-yl]-3-pyridinyl]-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(N5CCN(CCN6CCC(c7ccc(OC8CCC(=O)NC8=O)cc7)CC6)CC5)nc4)cc23)c1F.

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

The InChIKey is CGUVOYSSGNLFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H49F2N9O6S/c1-3-52(2)62(59,60)51-36-10-9-35(45)40(41(36)46)42(57)34-27-49-43-33(34)24-31(26-48-43)30-6-12-38(47-25-30)55-22-20-54(21-23-55)19-18-53-16-14-29(15-17-53)28-4-7-32(8-5-28)61-37-11-13-39(56)50-44(37)58/h4-10,12,24-27,29,37,51H,3,11,13-23H2,1-2H3,(H,48,49)(H,50,56,58).

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

5-[6-[4-[2-[4-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]piperidin-1-yl]ethyl]piperazin-1-yl]-3-pyridinyl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 870.00 g/mol, XLogP of 4.93, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-[4-[2-[4-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]piperidin-1-yl]ethyl]piperazin-1-yl]-3-pyridinyl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 166899652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).