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

C49H51F3N8O11S — CID 135146957

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

(3R)-N-[3-[5-[4-[2-[2-[2-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide (PubChem CID 135146957) has the molecular formula C49H51F3N8O11S and a molecular weight of 1017.05 g/mol. Its IUPAC name is (3R)-N-[3-[5-[4-[2-[2-[2-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]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-[2-[2-[2-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
• PubChem CID: 135146957
• Molecular Formula: C49H51F3N8O11S
• Molecular Weight: 1017.05 g/mol
• Exact Mass: 1016.34
• IUPAC Name: (3R)-N-[3-[5-[4-[2-[2-[2-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]ethoxy]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(CCOCCOCCOCCOc5ccc(-c6cnc7[nH]cc(C(=O)c8c(F)ccc(NS(=O)(=O)N9CC[C@@H](F)C9)c8F)c7c6)cc5)CC4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C49H51F3N8O11S/c50-32-11-12-59(29-32)72(66,67)56-40-8-7-39(51)43(44(40)52)45(62)38-28-54-46-36(38)25-31(27-53-46)30-1-4-34(5-2-30)71-24-23-70-22-21-69-20-19-68-18-17-57-13-15-58(16-14-57)33-3-6-35-37(26-33)49(65)60(48(35)64)41-9-10-42(61)55-47(41)63/h1-8,25-28,32,41,56H,9-24,29H2,(H,53,54)(H,55,61,63)/t32-,41?/m1/s1
• InChIKey: TUJTZGYXTWOEGQ-SYCATIOOSA-N
• XLogP: 4.09
• TPSA: 222.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1017.05
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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-[2-[2-[2-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]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-[2-[2-[2-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide (CID 135146957) is (3R)-N-[3-[5-[4-[2-[2-[2-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]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-[2-[2-[2-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]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-[2-[2-[2-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]ethoxy]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(CCOCCOCCOCCOc5ccc(-c6cnc7[nH]cc(C(=O)c8c(F)ccc(NS(=O)(=O)N9CC[C@@H](F)C9)c8F)c7c6)cc5)CC4)cc3C2=O)C(=O)N1.

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

The InChIKey is TUJTZGYXTWOEGQ-SYCATIOOSA-N. The full InChI is InChI=1S/C49H51F3N8O11S/c50-32-11-12-59(29-32)72(66,67)56-40-8-7-39(51)43(44(40)52)45(62)38-28-54-46-36(38)25-31(27-53-46)30-1-4-34(5-2-30)71-24-23-70-22-21-69-20-19-68-18-17-57-13-15-58(16-14-57)33-3-6-35-37(26-33)49(65)60(48(35)64)41-9-10-42(61)55-47(41)63/h1-8,25-28,32,41,56H,9-24,29H2,(H,53,54)(H,55,61,63)/t32-,41?/m1/s1.

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

(3R)-N-[3-[5-[4-[2-[2-[2-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide has a molecular weight of 1017.05 g/mol, XLogP of 4.09, 21 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[3-[5-[4-[2-[2-[2-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide is sourced from PubChem (CID 135146957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).