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

C48H49F3N8O7S — CID 167399120

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

(3R)-N-[3-[5-[4-[3-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl-methylamino]cyclobutyl]oxyphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide (PubChem CID 167399120) has the molecular formula C48H49F3N8O7S and a molecular weight of 939.03 g/mol. Its IUPAC name is (3R)-N-[3-[5-[4-[3-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl-methylamino]cyclobutyl]oxyphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide.

Molecular Properties

• Compound Name: (3R)-N-[3-[5-[4-[3-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl-methylamino]cyclobutyl]oxyphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
• PubChem CID: 167399120
• Molecular Formula: C48H49F3N8O7S
• Molecular Weight: 939.03 g/mol
• Exact Mass: 938.34
• IUPAC Name: (3R)-N-[3-[5-[4-[3-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl-methylamino]cyclobutyl]oxyphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
• SMILES: CN(CC1CCN(c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)CC1)C1CC(Oc2ccc(-c3cnc4[nH]cc(C(=O)c5c(F)ccc(NS(=O)(=O)N6CC[C@@H](F)C6)c5F)c4c3)cc2)C1
• InChI: InChI=1S/C48H49F3N8O7S/c1-56(24-27-12-15-57(16-13-27)32-4-7-36-30(18-32)25-59(48(36)63)41-10-11-42(60)54-47(41)62)33-20-35(21-33)66-34-5-2-28(3-6-34)29-19-37-38(23-53-46(37)52-22-29)45(61)43-39(50)8-9-40(44(43)51)55-67(64,65)58-17-14-31(49)26-58/h2-9,18-19,22-23,27,31,33,35,41,55H,10-17,20-21,24-26H2,1H3,(H,52,53)(H,54,60,62)/t31-,33?,35?,41?/m1/s1
• InChIKey: QGCGQBOSNDIYHW-UOXYYOFHSA-N
• XLogP: 5.96
• 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	939.03
LogP ≤ 5	5.96
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-[3-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl-methylamino]cyclobutyl]oxyphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?

The IUPAC name of (3R)-N-[3-[5-[4-[3-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl-methylamino]cyclobutyl]oxyphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide (CID 167399120) is (3R)-N-[3-[5-[4-[3-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl-methylamino]cyclobutyl]oxyphenyl]-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-[3-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl-methylamino]cyclobutyl]oxyphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?

The canonical SMILES for (3R)-N-[3-[5-[4-[3-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl-methylamino]cyclobutyl]oxyphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide is CN(CC1CCN(c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)CC1)C1CC(Oc2ccc(-c3cnc4[nH]cc(C(=O)c5c(F)ccc(NS(=O)(=O)N6CC[C@@H](F)C6)c5F)c4c3)cc2)C1.

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

The InChIKey is QGCGQBOSNDIYHW-UOXYYOFHSA-N. The full InChI is InChI=1S/C48H49F3N8O7S/c1-56(24-27-12-15-57(16-13-27)32-4-7-36-30(18-32)25-59(48(36)63)41-10-11-42(60)54-47(41)62)33-20-35(21-33)66-34-5-2-28(3-6-34)29-19-37-38(23-53-46(37)52-22-29)45(61)43-39(50)8-9-40(44(43)51)55-67(64,65)58-17-14-31(49)26-58/h2-9,18-19,22-23,27,31,33,35,41,55H,10-17,20-21,24-26H2,1H3,(H,52,53)(H,54,60,62)/t31-,33?,35?,41?/m1/s1.

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

(3R)-N-[3-[5-[4-[3-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl-methylamino]cyclobutyl]oxyphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide has a molecular weight of 939.03 g/mol, XLogP of 5.96, 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-[3-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl-methylamino]cyclobutyl]oxyphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide is sourced from PubChem (CID 167399120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).