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

C45H43F3N8O9S — CID 135173544

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

N-[3-[5-[4-[2-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide (PubChem CID 135173544) has the molecular formula C45H43F3N8O9S and a molecular weight of 928.95 g/mol. Its IUPAC name is N-[3-[5-[4-[2-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[5-[4-[2-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
• PubChem CID: 135173544
• Molecular Formula: C45H43F3N8O9S
• Molecular Weight: 928.95 g/mol
• Exact Mass: 928.28
• IUPAC Name: N-[3-[5-[4-[2-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
• SMILES: O=C1CCC(N2C(=O)c3ccc(N4CCN(CCOCCOc5ccc(-c6cnc7[nH]cc(C(=O)c8c(F)ccc(NS(=O)(=O)N9CCC(F)C9)c8F)c7c6)cc5)CC4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C45H43F3N8O9S/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/h1-8,21-24,28,37,52H,9-20,25H2,(H,49,50)(H,51,57,59)
• InChIKey: KEHYFCWBRCBKBP-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 203.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	928.95
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	3
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 N-[3-[5-[4-[2-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?

The IUPAC name of N-[3-[5-[4-[2-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide (CID 135173544) is N-[3-[5-[4-[2-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide.

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

The canonical SMILES for N-[3-[5-[4-[2-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide is O=C1CCC(N2C(=O)c3ccc(N4CCN(CCOCCOc5ccc(-c6cnc7[nH]cc(C(=O)c8c(F)ccc(NS(=O)(=O)N9CCC(F)C9)c8F)c7c6)cc5)CC4)cc3C2=O)C(=O)N1.

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

The InChIKey is KEHYFCWBRCBKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H43F3N8O9S/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/h1-8,21-24,28,37,52H,9-20,25H2,(H,49,50)(H,51,57,59).

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

N-[3-[5-[4-[2-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide has a molecular weight of 928.95 g/mol, XLogP of 4.06, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[4-[2-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide is sourced from PubChem (CID 135173544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).