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

C47H49F3N8O8S — CID 167399132

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

(3R)-N-[3-[5-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-4-methoxy-3-oxo-1H-isoindol-5-yl]methoxy]butyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide (PubChem CID 167399132) has the molecular formula C47H49F3N8O8S and a molecular weight of 943.02 g/mol. Its IUPAC name is (3R)-N-[3-[5-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-4-methoxy-3-oxo-1H-isoindol-5-yl]methoxy]butyl]piperazin-1-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-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-4-methoxy-3-oxo-1H-isoindol-5-yl]methoxy]butyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
• PubChem CID: 167399132
• Molecular Formula: C47H49F3N8O8S
• Molecular Weight: 943.02 g/mol
• Exact Mass: 942.33
• IUPAC Name: (3R)-N-[3-[5-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-4-methoxy-3-oxo-1H-isoindol-5-yl]methoxy]butyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
• SMILES: COc1c(COCCCCN2CCN(c3ccc(-c4cnc5[nH]cc(C(=O)c6c(F)ccc(NS(=O)(=O)N7CC[C@@H](F)C7)c6F)c5c4)cc3)CC2)ccc2c1C(=O)N(C1CCC(=O)NC1=O)C2
• InChI: InChI=1S/C47H49F3N8O8S/c1-65-44-30(5-4-29-25-58(47(62)40(29)44)38-12-13-39(59)53-46(38)61)27-66-21-3-2-15-55-17-19-56(20-18-55)33-8-6-28(7-9-33)31-22-34-35(24-52-45(34)51-23-31)43(60)41-36(49)10-11-37(42(41)50)54-67(63,64)57-16-14-32(48)26-57/h4-11,22-24,32,38,54H,2-3,12-21,25-27H2,1H3,(H,51,52)(H,53,59,61)/t32-,38?/m1/s1
• InChIKey: OPNPPZOBFDGDFZ-NMKCAVOUSA-N
• XLogP: 5.33
• TPSA: 186.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	943.02
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-4-methoxy-3-oxo-1H-isoindol-5-yl]methoxy]butyl]piperazin-1-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-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-4-methoxy-3-oxo-1H-isoindol-5-yl]methoxy]butyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide (CID 167399132) is (3R)-N-[3-[5-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-4-methoxy-3-oxo-1H-isoindol-5-yl]methoxy]butyl]piperazin-1-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-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-4-methoxy-3-oxo-1H-isoindol-5-yl]methoxy]butyl]piperazin-1-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-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-4-methoxy-3-oxo-1H-isoindol-5-yl]methoxy]butyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide is COc1c(COCCCCN2CCN(c3ccc(-c4cnc5[nH]cc(C(=O)c6c(F)ccc(NS(=O)(=O)N7CC[C@@H](F)C7)c6F)c5c4)cc3)CC2)ccc2c1C(=O)N(C1CCC(=O)NC1=O)C2.

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

The InChIKey is OPNPPZOBFDGDFZ-NMKCAVOUSA-N. The full InChI is InChI=1S/C47H49F3N8O8S/c1-65-44-30(5-4-29-25-58(47(62)40(29)44)38-12-13-39(59)53-46(38)61)27-66-21-3-2-15-55-17-19-56(20-18-55)33-8-6-28(7-9-33)31-22-34-35(24-52-45(34)51-23-31)43(60)41-36(49)10-11-37(42(41)50)54-67(63,64)57-16-14-32(48)26-57/h4-11,22-24,32,38,54H,2-3,12-21,25-27H2,1H3,(H,51,52)(H,53,59,61)/t32-,38?/m1/s1.

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

(3R)-N-[3-[5-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-4-methoxy-3-oxo-1H-isoindol-5-yl]methoxy]butyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide has a molecular weight of 943.02 g/mol, XLogP of 5.33, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[3-[5-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-4-methoxy-3-oxo-1H-isoindol-5-yl]methoxy]butyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide is sourced from PubChem (CID 167399132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).