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

C44H43F3N8O7S — CID 167398834

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

N-[3-[5-[4-[(2R)-3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-2-hydroxypropyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide (PubChem CID 167398834) has the molecular formula C44H43F3N8O7S and a molecular weight of 884.94 g/mol. Its IUPAC name is N-[3-[5-[4-[(2R)-3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-2-hydroxypropyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[5-[4-[(2R)-3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-2-hydroxypropyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
• PubChem CID: 167398834
• Molecular Formula: C44H43F3N8O7S
• Molecular Weight: 884.94 g/mol
• Exact Mass: 884.29
• IUPAC Name: N-[3-[5-[4-[(2R)-3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-2-hydroxypropyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
• SMILES: O=C1CCC(N2Cc3cc(N4CCN(C[C@H](O)Cc5ccc(-c6cnc7[nH]cc(C(=O)c8c(F)ccc(NS(=O)(=O)N9CCC(F)C9)c8F)c7c6)cc5)CC4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C44H43F3N8O7S/c45-29-11-12-54(23-29)63(61,62)51-36-8-7-35(46)39(40(36)47)41(58)34-21-49-42-33(34)19-27(20-48-42)26-3-1-25(2-4-26)17-31(56)24-52-13-15-53(16-14-52)30-5-6-32-28(18-30)22-55(44(32)60)37-9-10-38(57)50-43(37)59/h1-8,18-21,29,31,37,51,56H,9-17,22-24H2,(H,48,49)(H,50,57,59)/t29?,31-,37?/m1/s1
• InChIKey: XQOBTODJXNSXPV-NLDORUPNSA-N
• XLogP: 3.93
• TPSA: 188.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	884.94
LogP ≤ 5	3.93
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-[(2R)-3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-2-hydroxypropyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?

The IUPAC name of N-[3-[5-[4-[(2R)-3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-2-hydroxypropyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide (CID 167398834) is N-[3-[5-[4-[(2R)-3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-2-hydroxypropyl]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-[(2R)-3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-2-hydroxypropyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?

The canonical SMILES for N-[3-[5-[4-[(2R)-3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-2-hydroxypropyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide is O=C1CCC(N2Cc3cc(N4CCN(C[C@H](O)Cc5ccc(-c6cnc7[nH]cc(C(=O)c8c(F)ccc(NS(=O)(=O)N9CCC(F)C9)c8F)c7c6)cc5)CC4)ccc3C2=O)C(=O)N1.

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

The InChIKey is XQOBTODJXNSXPV-NLDORUPNSA-N. The full InChI is InChI=1S/C44H43F3N8O7S/c45-29-11-12-54(23-29)63(61,62)51-36-8-7-35(46)39(40(36)47)41(58)34-21-49-42-33(34)19-27(20-48-42)26-3-1-25(2-4-26)17-31(56)24-52-13-15-53(16-14-52)30-5-6-32-28(18-30)22-55(44(32)60)37-9-10-38(57)50-43(37)59/h1-8,18-21,29,31,37,51,56H,9-17,22-24H2,(H,48,49)(H,50,57,59)/t29?,31-,37?/m1/s1.

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

N-[3-[5-[4-[(2R)-3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-2-hydroxypropyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide has a molecular weight of 884.94 g/mol, XLogP of 3.93, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[4-[(2R)-3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-2-hydroxypropyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide is sourced from PubChem (CID 167398834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).