N-[3-[5-[4-[6-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-hydroxypiperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfinamide

C48H48F3N9O6S — CID 167009621

About N-[3-[5-[4-[6-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-hydroxypiperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfinamide

N-[3-[5-[4-[6-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-hydroxypiperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfinamide (PubChem CID 167009621) has the molecular formula C48H48F3N9O6S and a molecular weight of 936.03 g/mol. Its IUPAC name is N-[3-[5-[4-[6-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-hydroxypiperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfinamide.

Molecular Properties

• Compound Name: N-[3-[5-[4-[6-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-hydroxypiperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfinamide
• PubChem CID: 167009621
• Molecular Formula: C48H48F3N9O6S
• Molecular Weight: 936.03 g/mol
• Exact Mass: 935.34
• IUPAC Name: N-[3-[5-[4-[6-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-hydroxypiperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfinamide
• SMILES: O=C1CCC(N2Cc3cc(N4CCC(O)(CN5CC6(C5)CN(c5ccc(-c7cnc8[nH]cc(C(=O)c9c(F)ccc(NS(=O)N%10CCC(F)C%10)c9F)c8c7)cc5)C6)CC4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C48H48F3N9O6S/c49-31-11-14-59(22-31)67(66)55-38-8-7-37(50)41(42(38)51)43(62)36-20-53-44-35(36)18-29(19-52-44)28-1-3-32(4-2-28)58-25-47(26-58)23-56(24-47)27-48(65)12-15-57(16-13-48)33-5-6-34-30(17-33)21-60(46(34)64)39-9-10-40(61)54-45(39)63/h1-8,17-20,31,39,55,65H,9-16,21-27H2,(H,52,53)(H,54,61,63)
• InChIKey: BYWAKEAUSSMYBW-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 174.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	936.03
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	4
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 N-[3-[5-[4-[6-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-hydroxypiperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfinamide?

The IUPAC name of N-[3-[5-[4-[6-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-hydroxypiperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfinamide (CID 167009621) is N-[3-[5-[4-[6-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-hydroxypiperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfinamide.

What is the SMILES notation for N-[3-[5-[4-[6-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-hydroxypiperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfinamide?

The canonical SMILES for N-[3-[5-[4-[6-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-hydroxypiperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfinamide is O=C1CCC(N2Cc3cc(N4CCC(O)(CN5CC6(C5)CN(c5ccc(-c7cnc8[nH]cc(C(=O)c9c(F)ccc(NS(=O)N%10CCC(F)C%10)c9F)c8c7)cc5)C6)CC4)ccc3C2=O)C(=O)N1.

What is the InChIKey of N-[3-[5-[4-[6-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-hydroxypiperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfinamide?

The InChIKey is BYWAKEAUSSMYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H48F3N9O6S/c49-31-11-14-59(22-31)67(66)55-38-8-7-37(50)41(42(38)51)43(62)36-20-53-44-35(36)18-29(19-52-44)28-1-3-32(4-2-28)58-25-47(26-58)23-56(24-47)27-48(65)12-15-57(16-13-48)33-5-6-34-30(17-33)21-60(46(34)64)39-9-10-40(61)54-45(39)63/h1-8,17-20,31,39,55,65H,9-16,21-27H2,(H,52,53)(H,54,61,63).

What are the key properties of N-[3-[5-[4-[6-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-hydroxypiperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfinamide?

N-[3-[5-[4-[6-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-hydroxypiperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfinamide has a molecular weight of 936.03 g/mol, XLogP of 4.69, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[4-[6-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-hydroxypiperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfinamide is sourced from PubChem (CID 167009621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).