5-[4-[[(1R,5S)-8-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]butanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]phenyl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine

C47H49F2N9O8S — CID 162518852

About 5-[4-[[(1R,5S)-8-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]butanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]phenyl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine

5-[4-[[(1R,5S)-8-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]butanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]phenyl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 162518852) has the molecular formula C47H49F2N9O8S and a molecular weight of 938.03 g/mol. Its IUPAC name is 5-[4-[[(1R,5S)-8-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]butanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]phenyl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 5-[4-[[(1R,5S)-8-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]butanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]phenyl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine
• PubChem CID: 162518852
• Molecular Formula: C47H49F2N9O8S
• Molecular Weight: 938.03 g/mol
• Exact Mass: 937.34
• IUPAC Name: 5-[4-[[(1R,5S)-8-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]butanoyl]-3,8-diazabicyclo[3.2.1]octan-3-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(CN5C[C@H]6CC[C@@H](C5)N6C(=O)CCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6O)cc4)cc23)c1F
• InChI: InChI=1S/C47H49F2N9O8S/c1-3-55(2)67(65,66)54-36-16-15-34(48)41(42(36)49)43(61)33-22-52-44-32(33)20-28(21-51-44)27-11-9-26(10-12-27)23-56-24-29-13-14-30(25-56)57(29)39(60)8-5-19-50-35-7-4-6-31-40(35)47(64)58(46(31)63)37-17-18-38(59)53-45(37)62/h4,6-7,9-12,15-16,20-22,29-30,37,46,50,54,63H,3,5,8,13-14,17-19,23-25H2,1-2H3,(H,51,52)(H,53,59,62)/t29-,30+,37?,46?
• InChIKey: YDJDBTOHAZBTCW-NXVCGQPRSA-N
• XLogP: 4.67
• TPSA: 217.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	938.03
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(1R,5S)-8-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]butanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]phenyl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine?

The IUPAC name of 5-[4-[[(1R,5S)-8-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]butanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]phenyl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine (CID 162518852) is 5-[4-[[(1R,5S)-8-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]butanoyl]-3,8-diazabicyclo[3.2.1]octan-3-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-[[(1R,5S)-8-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]butanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]phenyl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine?

The canonical SMILES for 5-[4-[[(1R,5S)-8-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]butanoyl]-3,8-diazabicyclo[3.2.1]octan-3-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(CN5C[C@H]6CC[C@@H](C5)N6C(=O)CCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6O)cc4)cc23)c1F.

What is the InChIKey of 5-[4-[[(1R,5S)-8-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]butanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]phenyl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine?

The InChIKey is YDJDBTOHAZBTCW-NXVCGQPRSA-N. The full InChI is InChI=1S/C47H49F2N9O8S/c1-3-55(2)67(65,66)54-36-16-15-34(48)41(42(36)49)43(61)33-22-52-44-32(33)20-28(21-51-44)27-11-9-26(10-12-27)23-56-24-29-13-14-30(25-56)57(29)39(60)8-5-19-50-35-7-4-6-31-40(35)47(64)58(46(31)63)37-17-18-38(59)53-45(37)62/h4,6-7,9-12,15-16,20-22,29-30,37,46,50,54,63H,3,5,8,13-14,17-19,23-25H2,1-2H3,(H,51,52)(H,53,59,62)/t29-,30+,37?,46?.

What are the key properties of 5-[4-[[(1R,5S)-8-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]butanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]phenyl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine?

5-[4-[[(1R,5S)-8-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]butanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]phenyl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 938.03 g/mol, XLogP of 4.67, 15 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[(1R,5S)-8-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]butanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]phenyl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 162518852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).