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

C49H51F3N8O6S — CID 162742214

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

(3R)-N-[3-[5-[4-[(2S,4S)-4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]-2-methylpiperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide (PubChem CID 162742214) has the molecular formula C49H51F3N8O6S and a molecular weight of 937.06 g/mol. Its IUPAC name is (3R)-N-[3-[5-[4-[(2S,4S)-4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]-2-methylpiperidin-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-[(2S,4S)-4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]-2-methylpiperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
• PubChem CID: 162742214
• Molecular Formula: C49H51F3N8O6S
• Molecular Weight: 937.06 g/mol
• Exact Mass: 936.36
• IUPAC Name: (3R)-N-[3-[5-[4-[(2S,4S)-4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]-2-methylpiperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
• SMILES: C[C@H]1C[C@@H](CN2CCC(c3ccc4c(c3)CN([C@H]3CCC(=O)NC3=O)C4=O)CC2)CCN1c1ccc(-c2cnc3[nH]cc(C(=O)c4c(F)ccc(NS(=O)(=O)N5CC[C@@H](F)C5)c4F)c3c2)cc1
• InChI: InChI=1S/C49H51F3N8O6S/c1-28-20-29(25-57-16-13-31(14-17-57)32-4-7-37-34(21-32)26-60(49(37)64)42-10-11-43(61)55-48(42)63)12-19-59(28)36-5-2-30(3-6-36)33-22-38-39(24-54-47(38)53-23-33)46(62)44-40(51)8-9-41(45(44)52)56-67(65,66)58-18-15-35(50)27-58/h2-9,21-24,28-29,31,35,42,56H,10-20,25-27H2,1H3,(H,53,54)(H,55,61,63)/t28-,29-,35+,42-/m0/s1
• InChIKey: MXTOISVPGTVCNK-BITPHHHLSA-N
• XLogP: 6.69
• TPSA: 168.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	937.06
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[(2S,4S)-4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]-2-methylpiperidin-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-[(2S,4S)-4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]-2-methylpiperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide (CID 162742214) is (3R)-N-[3-[5-[4-[(2S,4S)-4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]-2-methylpiperidin-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-[(2S,4S)-4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]-2-methylpiperidin-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-[(2S,4S)-4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]-2-methylpiperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide is C[C@H]1C[C@@H](CN2CCC(c3ccc4c(c3)CN([C@H]3CCC(=O)NC3=O)C4=O)CC2)CCN1c1ccc(-c2cnc3[nH]cc(C(=O)c4c(F)ccc(NS(=O)(=O)N5CC[C@@H](F)C5)c4F)c3c2)cc1.

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

The InChIKey is MXTOISVPGTVCNK-BITPHHHLSA-N. The full InChI is InChI=1S/C49H51F3N8O6S/c1-28-20-29(25-57-16-13-31(14-17-57)32-4-7-37-34(21-32)26-60(49(37)64)42-10-11-43(61)55-48(42)63)12-19-59(28)36-5-2-30(3-6-36)33-22-38-39(24-54-47(38)53-23-33)46(62)44-40(51)8-9-41(45(44)52)56-67(65,66)58-18-15-35(50)27-58/h2-9,21-24,28-29,31,35,42,56H,10-20,25-27H2,1H3,(H,53,54)(H,55,61,63)/t28-,29-,35+,42-/m0/s1.

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

(3R)-N-[3-[5-[4-[(2S,4S)-4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]-2-methylpiperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide has a molecular weight of 937.06 g/mol, XLogP of 6.69, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[3-[5-[4-[(2S,4S)-4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]-2-methylpiperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide is sourced from PubChem (CID 162742214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).