(3R)-N-[3-[5-[4-[6-[(2S)-3-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-hydroxy-1,3-dihydroisoindol-5-yl]-2-hydroxypropyl]-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide

C45H45F3N8O7S — CID 162742182

About (3R)-N-[3-[5-[4-[6-[(2S)-3-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-hydroxy-1,3-dihydroisoindol-5-yl]-2-hydroxypropyl]-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide

(3R)-N-[3-[5-[4-[6-[(2S)-3-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-hydroxy-1,3-dihydroisoindol-5-yl]-2-hydroxypropyl]-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide (PubChem CID 162742182) has the molecular formula C45H45F3N8O7S and a molecular weight of 898.96 g/mol. Its IUPAC name is (3R)-N-[3-[5-[4-[6-[(2S)-3-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-hydroxy-1,3-dihydroisoindol-5-yl]-2-hydroxypropyl]-2,6-diazaspiro[3.3]heptan-2-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-[6-[(2S)-3-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-hydroxy-1,3-dihydroisoindol-5-yl]-2-hydroxypropyl]-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
• PubChem CID: 162742182
• Molecular Formula: C45H45F3N8O7S
• Molecular Weight: 898.96 g/mol
• Exact Mass: 898.31
• IUPAC Name: (3R)-N-[3-[5-[4-[6-[(2S)-3-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-hydroxy-1,3-dihydroisoindol-5-yl]-2-hydroxypropyl]-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
• SMILES: O=C1CC[C@H](N2Cc3cc(C[C@H](O)CN4CC5(C4)CN(c4ccc(-c6cnc7[nH]cc(C(=O)c8c(F)ccc(NS(=O)(=O)N9CC[C@@H](F)C9)c8F)c7c6)cc4)C5)ccc3C2O)C(=O)N1
• InChI: InChI=1S/C45H45F3N8O7S/c46-29-11-12-55(19-29)64(62,63)52-36-8-7-35(47)39(40(36)48)41(59)34-17-50-42-33(34)15-27(16-49-42)26-2-4-30(5-3-26)54-23-45(24-54)21-53(22-45)20-31(57)14-25-1-6-32-28(13-25)18-56(44(32)61)37-9-10-38(58)51-43(37)60/h1-8,13,15-17,29,31,37,44,52,57,61H,9-12,14,18-24H2,(H,49,50)(H,51,58,60)/t29-,31+,37+,44?/m1/s1
• InChIKey: ICNRGTBYYSKMGQ-ZJLUZAKASA-N
• XLogP: 3.78
• TPSA: 191.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	898.96
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[3-[5-[4-[6-[(2S)-3-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-hydroxy-1,3-dihydroisoindol-5-yl]-2-hydroxypropyl]-2,6-diazaspiro[3.3]heptan-2-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-[6-[(2S)-3-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-hydroxy-1,3-dihydroisoindol-5-yl]-2-hydroxypropyl]-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide (CID 162742182) is (3R)-N-[3-[5-[4-[6-[(2S)-3-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-hydroxy-1,3-dihydroisoindol-5-yl]-2-hydroxypropyl]-2,6-diazaspiro[3.3]heptan-2-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-[6-[(2S)-3-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-hydroxy-1,3-dihydroisoindol-5-yl]-2-hydroxypropyl]-2,6-diazaspiro[3.3]heptan-2-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-[6-[(2S)-3-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-hydroxy-1,3-dihydroisoindol-5-yl]-2-hydroxypropyl]-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide is O=C1CC[C@H](N2Cc3cc(C[C@H](O)CN4CC5(C4)CN(c4ccc(-c6cnc7[nH]cc(C(=O)c8c(F)ccc(NS(=O)(=O)N9CC[C@@H](F)C9)c8F)c7c6)cc4)C5)ccc3C2O)C(=O)N1.

What is the InChIKey of (3R)-N-[3-[5-[4-[6-[(2S)-3-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-hydroxy-1,3-dihydroisoindol-5-yl]-2-hydroxypropyl]-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?

The InChIKey is ICNRGTBYYSKMGQ-ZJLUZAKASA-N. The full InChI is InChI=1S/C45H45F3N8O7S/c46-29-11-12-55(19-29)64(62,63)52-36-8-7-35(47)39(40(36)48)41(59)34-17-50-42-33(34)15-27(16-49-42)26-2-4-30(5-3-26)54-23-45(24-54)21-53(22-45)20-31(57)14-25-1-6-32-28(13-25)18-56(44(32)61)37-9-10-38(58)51-43(37)60/h1-8,13,15-17,29,31,37,44,52,57,61H,9-12,14,18-24H2,(H,49,50)(H,51,58,60)/t29-,31+,37+,44?/m1/s1.

What are the key properties of (3R)-N-[3-[5-[4-[6-[(2S)-3-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-hydroxy-1,3-dihydroisoindol-5-yl]-2-hydroxypropyl]-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?

(3R)-N-[3-[5-[4-[6-[(2S)-3-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-hydroxy-1,3-dihydroisoindol-5-yl]-2-hydroxypropyl]-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide has a molecular weight of 898.96 g/mol, XLogP of 3.78, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[3-[5-[4-[6-[(2S)-3-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-hydroxy-1,3-dihydroisoindol-5-yl]-2-hydroxypropyl]-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide is sourced from PubChem (CID 162742182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).