(3R)-N-[2,4-difluoro-3-[5-[4-[2-[2-[4-[2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide

C45H45F3N8O9S — CID 166841348

About (3R)-N-[2,4-difluoro-3-[5-[4-[2-[2-[4-[2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide

(3R)-N-[2,4-difluoro-3-[5-[4-[2-[2-[4-[2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide (PubChem CID 166841348) has the molecular formula C45H45F3N8O9S and a molecular weight of 930.96 g/mol. Its IUPAC name is (3R)-N-[2,4-difluoro-3-[5-[4-[2-[2-[4-[2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide.

Molecular Properties

• Compound Name: (3R)-N-[2,4-difluoro-3-[5-[4-[2-[2-[4-[2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide
• PubChem CID: 166841348
• Molecular Formula: C45H45F3N8O9S
• Molecular Weight: 930.96 g/mol
• Exact Mass: 930.30
• IUPAC Name: (3R)-N-[2,4-difluoro-3-[5-[4-[2-[2-[4-[2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide
• SMILES: O=C(c1c(F)ccc(NS(=O)(=O)N2CC[C@@H](F)C2)c1F)c1c[nH]c2ncc(-c3ccc(OCCOCCN4CCN(c5ccc6c(c5)C(=O)N(C5CCC(O)NC5=O)C6=O)CC4)cc3)cc12
• InChI: InChI=1S/C45H45F3N8O9S/c46-28-11-12-55(25-28)66(62,63)52-36-8-7-35(47)39(40(36)48)41(58)34-24-50-42-32(34)21-27(23-49-42)26-1-4-30(5-2-26)65-20-19-64-18-17-53-13-15-54(16-14-53)29-3-6-31-33(22-29)45(61)56(44(31)60)37-9-10-38(57)51-43(37)59/h1-8,21-24,28,37-38,52,57H,9-20,25H2,(H,49,50)(H,51,59)/t28-,37?,38?/m1/s1
• InChIKey: WBBJYHZVLBGZHP-FJQWPEMASA-N
• XLogP: 3.85
• TPSA: 206.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	930.96
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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-[2,4-difluoro-3-[5-[4-[2-[2-[4-[2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide?

The IUPAC name of (3R)-N-[2,4-difluoro-3-[5-[4-[2-[2-[4-[2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide (CID 166841348) is (3R)-N-[2,4-difluoro-3-[5-[4-[2-[2-[4-[2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide.

What is the SMILES notation for (3R)-N-[2,4-difluoro-3-[5-[4-[2-[2-[4-[2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide?

The canonical SMILES for (3R)-N-[2,4-difluoro-3-[5-[4-[2-[2-[4-[2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide is O=C(c1c(F)ccc(NS(=O)(=O)N2CC[C@@H](F)C2)c1F)c1c[nH]c2ncc(-c3ccc(OCCOCCN4CCN(c5ccc6c(c5)C(=O)N(C5CCC(O)NC5=O)C6=O)CC4)cc3)cc12.

What is the InChIKey of (3R)-N-[2,4-difluoro-3-[5-[4-[2-[2-[4-[2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide?

The InChIKey is WBBJYHZVLBGZHP-FJQWPEMASA-N. The full InChI is InChI=1S/C45H45F3N8O9S/c46-28-11-12-55(25-28)66(62,63)52-36-8-7-35(47)39(40(36)48)41(58)34-24-50-42-32(34)21-27(23-49-42)26-1-4-30(5-2-26)65-20-19-64-18-17-53-13-15-54(16-14-53)29-3-6-31-33(22-29)45(61)56(44(31)60)37-9-10-38(57)51-43(37)59/h1-8,21-24,28,37-38,52,57H,9-20,25H2,(H,49,50)(H,51,59)/t28-,37?,38?/m1/s1.

What are the key properties of (3R)-N-[2,4-difluoro-3-[5-[4-[2-[2-[4-[2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide?

(3R)-N-[2,4-difluoro-3-[5-[4-[2-[2-[4-[2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide has a molecular weight of 930.96 g/mol, XLogP of 3.85, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[2,4-difluoro-3-[5-[4-[2-[2-[4-[2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide is sourced from PubChem (CID 166841348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).