(3R)-N-[3-[5-[4-[6-[3-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]propyl]-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide

C45H43F3N8O7S — CID 167398793

About (3R)-N-[3-[5-[4-[6-[3-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]propyl]-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide

(3R)-N-[3-[5-[4-[6-[3-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]propyl]-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide (PubChem CID 167398793) has the molecular formula C45H43F3N8O7S and a molecular weight of 896.95 g/mol. Its IUPAC name is (3R)-N-[3-[5-[4-[6-[3-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]propyl]-2,6-diazaspiro[3.3]heptan-2-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-[6-[3-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]propyl]-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
• PubChem CID: 167398793
• Molecular Formula: C45H43F3N8O7S
• Molecular Weight: 896.95 g/mol
• Exact Mass: 896.29
• IUPAC Name: (3R)-N-[3-[5-[4-[6-[3-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]propyl]-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
• SMILES: O=C1CC[C@H](N2Cc3cc(OCCCN4CC5(C4)CN(c4ccc(-c6cnc7[nH]cc(C(=O)c8c(F)ccc(NS(=O)(=O)N9CC[C@@H](F)C9)c8F)c7c6)cc4)C5)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C45H43F3N8O7S/c46-29-12-14-55(21-29)64(61,62)52-36-9-8-35(47)39(40(36)48)41(58)34-19-50-42-33(34)17-27(18-49-42)26-2-4-30(5-3-26)54-24-45(25-54)22-53(23-45)13-1-15-63-31-6-7-32-28(16-31)20-56(44(32)60)37-10-11-38(57)51-43(37)59/h2-9,16-19,29,37,52H,1,10-15,20-25H2,(H,49,50)(H,51,57,59)/t29-,37+/m1/s1
• InChIKey: XRIJMTBREUXRLD-IIZRLQMASA-N
• XLogP: 4.79
• TPSA: 177.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	896.95
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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 (3R)-N-[3-[5-[4-[6-[3-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]propyl]-2,6-diazaspiro[3.3]heptan-2-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-[6-[3-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]propyl]-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide (CID 167398793) is (3R)-N-[3-[5-[4-[6-[3-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]propyl]-2,6-diazaspiro[3.3]heptan-2-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-[6-[3-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]propyl]-2,6-diazaspiro[3.3]heptan-2-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-[6-[3-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]propyl]-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide is O=C1CC[C@H](N2Cc3cc(OCCCN4CC5(C4)CN(c4ccc(-c6cnc7[nH]cc(C(=O)c8c(F)ccc(NS(=O)(=O)N9CC[C@@H](F)C9)c8F)c7c6)cc4)C5)ccc3C2=O)C(=O)N1.

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

The InChIKey is XRIJMTBREUXRLD-IIZRLQMASA-N. The full InChI is InChI=1S/C45H43F3N8O7S/c46-29-12-14-55(21-29)64(61,62)52-36-9-8-35(47)39(40(36)48)41(58)34-19-50-42-33(34)17-27(18-49-42)26-2-4-30(5-3-26)54-24-45(25-54)22-53(23-45)13-1-15-63-31-6-7-32-28(16-31)20-56(44(32)60)37-10-11-38(57)51-43(37)59/h2-9,16-19,29,37,52H,1,10-15,20-25H2,(H,49,50)(H,51,57,59)/t29-,37+/m1/s1.

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

(3R)-N-[3-[5-[4-[6-[3-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]propyl]-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide has a molecular weight of 896.95 g/mol, XLogP of 4.79, 13 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-[6-[3-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]propyl]-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide is sourced from PubChem (CID 167398793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).