(3R)-N-[3-[5-[4-[4-[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclobutyl]methyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide

C46H45F3N8O7S — CID 166841196

About (3R)-N-[3-[5-[4-[4-[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclobutyl]methyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide

(3R)-N-[3-[5-[4-[4-[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclobutyl]methyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide (PubChem CID 166841196) has the molecular formula C46H45F3N8O7S and a molecular weight of 910.98 g/mol. Its IUPAC name is (3R)-N-[3-[5-[4-[4-[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclobutyl]methyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide.

Molecular Properties

• Compound Name: (3R)-N-[3-[5-[4-[4-[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclobutyl]methyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
• PubChem CID: 166841196
• Molecular Formula: C46H45F3N8O7S
• Molecular Weight: 910.98 g/mol
• Exact Mass: 910.31
• IUPAC Name: (3R)-N-[3-[5-[4-[4-[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclobutyl]methyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
• SMILES: O=C1CCC(N2Cc3cc(OC4CC(CN5CCN(c6ccc(-c7cnc8[nH]cc(C(=O)c9c(F)ccc(NS(=O)(=O)N%10CC[C@@H](F)C%10)c9F)c8c7)cc6)CC5)C4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C46H45F3N8O7S/c47-30-11-12-56(25-30)65(62,63)53-38-8-7-37(48)41(42(38)49)43(59)36-22-51-44-35(36)20-28(21-50-44)27-1-3-31(4-2-27)55-15-13-54(14-16-55)23-26-17-33(18-26)64-32-5-6-34-29(19-32)24-57(46(34)61)39-9-10-40(58)52-45(39)60/h1-8,19-22,26,30,33,39,53H,9-18,23-25H2,(H,50,51)(H,52,58,60)/t26?,30-,33?,39?/m1/s1
• InChIKey: HXEOUQGSZDJQLX-YPWQKPODSA-N
• XLogP: 5.18
• TPSA: 177.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	910.98
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[3-[5-[4-[4-[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclobutyl]methyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?

The IUPAC name of (3R)-N-[3-[5-[4-[4-[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclobutyl]methyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide (CID 166841196) is (3R)-N-[3-[5-[4-[4-[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclobutyl]methyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide.

What is the SMILES notation for (3R)-N-[3-[5-[4-[4-[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclobutyl]methyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?

The canonical SMILES for (3R)-N-[3-[5-[4-[4-[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclobutyl]methyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide is O=C1CCC(N2Cc3cc(OC4CC(CN5CCN(c6ccc(-c7cnc8[nH]cc(C(=O)c9c(F)ccc(NS(=O)(=O)N%10CC[C@@H](F)C%10)c9F)c8c7)cc6)CC5)C4)ccc3C2=O)C(=O)N1.

What is the InChIKey of (3R)-N-[3-[5-[4-[4-[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclobutyl]methyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?

The InChIKey is HXEOUQGSZDJQLX-YPWQKPODSA-N. The full InChI is InChI=1S/C46H45F3N8O7S/c47-30-11-12-56(25-30)65(62,63)53-38-8-7-37(48)41(42(38)49)43(59)36-22-51-44-35(36)20-28(21-50-44)27-1-3-31(4-2-27)55-15-13-54(14-16-55)23-26-17-33(18-26)64-32-5-6-34-29(19-32)24-57(46(34)61)39-9-10-40(58)52-45(39)60/h1-8,19-22,26,30,33,39,53H,9-18,23-25H2,(H,50,51)(H,52,58,60)/t26?,30-,33?,39?/m1/s1.

What are the key properties of (3R)-N-[3-[5-[4-[4-[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclobutyl]methyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?

(3R)-N-[3-[5-[4-[4-[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclobutyl]methyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide has a molecular weight of 910.98 g/mol, XLogP of 5.18, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[3-[5-[4-[4-[[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclobutyl]methyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide is sourced from PubChem (CID 166841196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).