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

C49H52F2N8O7S — CID 162741702

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

(3R)-N-[3-[5-[4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-4-fluoro-2-methoxyphenyl]-3-fluoropyrrolidine-1-sulfonamide (PubChem CID 162741702) has the molecular formula C49H52F2N8O7S and a molecular weight of 935.07 g/mol. Its IUPAC name is (3R)-N-[3-[5-[4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-4-fluoro-2-methoxyphenyl]-3-fluoropyrrolidine-1-sulfonamide.

Molecular Properties

• Compound Name: (3R)-N-[3-[5-[4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-4-fluoro-2-methoxyphenyl]-3-fluoropyrrolidine-1-sulfonamide
• PubChem CID: 162741702
• Molecular Formula: C49H52F2N8O7S
• Molecular Weight: 935.07 g/mol
• Exact Mass: 934.36
• IUPAC Name: (3R)-N-[3-[5-[4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-4-fluoro-2-methoxyphenyl]-3-fluoropyrrolidine-1-sulfonamide
• SMILES: COc1c(NS(=O)(=O)N2CC[C@@H](F)C2)ccc(F)c1C(=O)c1c[nH]c2ncc(-c3ccc(N4CCC(CN5CCC(c6ccc7c(c6)CN([C@H]6CCC(=O)NC6=O)C7=O)CC5)CC4)cc3)cc12
• InChI: InChI=1S/C49H52F2N8O7S/c1-66-46-41(55-67(64,65)58-21-16-35(50)28-58)9-8-40(51)44(46)45(61)39-25-53-47-38(39)23-33(24-52-47)30-2-5-36(6-3-30)57-19-12-29(13-20-57)26-56-17-14-31(15-18-56)32-4-7-37-34(22-32)27-59(49(37)63)42-10-11-43(60)54-48(42)62/h2-9,22-25,29,31,35,42,55H,10-21,26-28H2,1H3,(H,52,53)(H,54,60,62)/t35-,42+/m1/s1
• InChIKey: XOAWNKWERQCALM-DFABAFTESA-N
• XLogP: 6.17
• TPSA: 177.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• 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-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-4-fluoro-2-methoxyphenyl]-3-fluoropyrrolidine-1-sulfonamide?

The IUPAC name of (3R)-N-[3-[5-[4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-4-fluoro-2-methoxyphenyl]-3-fluoropyrrolidine-1-sulfonamide (CID 162741702) is (3R)-N-[3-[5-[4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-4-fluoro-2-methoxyphenyl]-3-fluoropyrrolidine-1-sulfonamide.

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

The canonical SMILES for (3R)-N-[3-[5-[4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-4-fluoro-2-methoxyphenyl]-3-fluoropyrrolidine-1-sulfonamide is COc1c(NS(=O)(=O)N2CC[C@@H](F)C2)ccc(F)c1C(=O)c1c[nH]c2ncc(-c3ccc(N4CCC(CN5CCC(c6ccc7c(c6)CN([C@H]6CCC(=O)NC6=O)C7=O)CC5)CC4)cc3)cc12.

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

The InChIKey is XOAWNKWERQCALM-DFABAFTESA-N. The full InChI is InChI=1S/C49H52F2N8O7S/c1-66-46-41(55-67(64,65)58-21-16-35(50)28-58)9-8-40(51)44(46)45(61)39-25-53-47-38(39)23-33(24-52-47)30-2-5-36(6-3-30)57-19-12-29(13-20-57)26-56-17-14-31(15-18-56)32-4-7-37-34(22-32)27-59(49(37)63)42-10-11-43(60)54-48(42)62/h2-9,22-25,29,31,35,42,55H,10-21,26-28H2,1H3,(H,52,53)(H,54,60,62)/t35-,42+/m1/s1.

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

(3R)-N-[3-[5-[4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-4-fluoro-2-methoxyphenyl]-3-fluoropyrrolidine-1-sulfonamide has a molecular weight of 935.07 g/mol, XLogP of 6.17, 12 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-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-4-fluoro-2-methoxyphenyl]-3-fluoropyrrolidine-1-sulfonamide is sourced from PubChem (CID 162741702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).