(3R)-N-[3-[5-[4-[(3S)-3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]ethyl]pyrrolidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluoro-4-methoxyphenyl]-3-fluoropyrrolidine-1-sulfonamide

C49H52F2N8O7S — CID 167398769

About (3R)-N-[3-[5-[4-[(3S)-3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]ethyl]pyrrolidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluoro-4-methoxyphenyl]-3-fluoropyrrolidine-1-sulfonamide

(3R)-N-[3-[5-[4-[(3S)-3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]ethyl]pyrrolidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluoro-4-methoxyphenyl]-3-fluoropyrrolidine-1-sulfonamide (PubChem CID 167398769) has the molecular formula C49H52F2N8O7S and a molecular weight of 935.07 g/mol. Its IUPAC name is (3R)-N-[3-[5-[4-[(3S)-3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]ethyl]pyrrolidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluoro-4-methoxyphenyl]-3-fluoropyrrolidine-1-sulfonamide.

Molecular Properties

• Compound Name: (3R)-N-[3-[5-[4-[(3S)-3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]ethyl]pyrrolidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluoro-4-methoxyphenyl]-3-fluoropyrrolidine-1-sulfonamide
• PubChem CID: 167398769
• Molecular Formula: C49H52F2N8O7S
• Molecular Weight: 935.07 g/mol
• Exact Mass: 934.36
• IUPAC Name: (3R)-N-[3-[5-[4-[(3S)-3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]ethyl]pyrrolidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluoro-4-methoxyphenyl]-3-fluoropyrrolidine-1-sulfonamide
• SMILES: COc1ccc(NS(=O)(=O)N2CC[C@@H](F)C2)c(F)c1C(=O)c1c[nH]c2ncc(-c3ccc(N4CC[C@H](CCN5CCC(c6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)CC5)C4)cc3)cc12
• InChI: InChI=1S/C49H52F2N8O7S/c1-66-42-10-8-40(55-67(64,65)58-21-16-35(50)28-58)45(51)44(42)46(61)39-25-53-47-38(39)23-33(24-52-47)30-2-5-36(6-3-30)57-20-13-29(26-57)12-17-56-18-14-31(15-19-56)32-4-7-37-34(22-32)27-59(49(37)63)41-9-11-43(60)54-48(41)62/h2-8,10,22-25,29,31,35,41,55H,9,11-21,26-28H2,1H3,(H,52,53)(H,54,60,62)/t29-,35+,41?/m0/s1
• InChIKey: KPOVJTXFLUTHGD-MXRNAUSMSA-N
• XLogP: 6.17
• TPSA: 177.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	935.07
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	3
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 (3R)-N-[3-[5-[4-[(3S)-3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]ethyl]pyrrolidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluoro-4-methoxyphenyl]-3-fluoropyrrolidine-1-sulfonamide?

The IUPAC name of (3R)-N-[3-[5-[4-[(3S)-3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]ethyl]pyrrolidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluoro-4-methoxyphenyl]-3-fluoropyrrolidine-1-sulfonamide (CID 167398769) is (3R)-N-[3-[5-[4-[(3S)-3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]ethyl]pyrrolidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluoro-4-methoxyphenyl]-3-fluoropyrrolidine-1-sulfonamide.

What is the SMILES notation for (3R)-N-[3-[5-[4-[(3S)-3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]ethyl]pyrrolidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluoro-4-methoxyphenyl]-3-fluoropyrrolidine-1-sulfonamide?

The canonical SMILES for (3R)-N-[3-[5-[4-[(3S)-3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]ethyl]pyrrolidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluoro-4-methoxyphenyl]-3-fluoropyrrolidine-1-sulfonamide is COc1ccc(NS(=O)(=O)N2CC[C@@H](F)C2)c(F)c1C(=O)c1c[nH]c2ncc(-c3ccc(N4CC[C@H](CCN5CCC(c6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)CC5)C4)cc3)cc12.

What is the InChIKey of (3R)-N-[3-[5-[4-[(3S)-3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]ethyl]pyrrolidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluoro-4-methoxyphenyl]-3-fluoropyrrolidine-1-sulfonamide?

The InChIKey is KPOVJTXFLUTHGD-MXRNAUSMSA-N. The full InChI is InChI=1S/C49H52F2N8O7S/c1-66-42-10-8-40(55-67(64,65)58-21-16-35(50)28-58)45(51)44(42)46(61)39-25-53-47-38(39)23-33(24-52-47)30-2-5-36(6-3-30)57-20-13-29(26-57)12-17-56-18-14-31(15-19-56)32-4-7-37-34(22-32)27-59(49(37)63)41-9-11-43(60)54-48(41)62/h2-8,10,22-25,29,31,35,41,55H,9,11-21,26-28H2,1H3,(H,52,53)(H,54,60,62)/t29-,35+,41?/m0/s1.

What are the key properties of (3R)-N-[3-[5-[4-[(3S)-3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]ethyl]pyrrolidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluoro-4-methoxyphenyl]-3-fluoropyrrolidine-1-sulfonamide?

(3R)-N-[3-[5-[4-[(3S)-3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]ethyl]pyrrolidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluoro-4-methoxyphenyl]-3-fluoropyrrolidine-1-sulfonamide has a molecular weight of 935.07 g/mol, XLogP of 6.17, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[3-[5-[4-[(3S)-3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]ethyl]pyrrolidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluoro-4-methoxyphenyl]-3-fluoropyrrolidine-1-sulfonamide is sourced from PubChem (CID 167398769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).