(3R)-N-[3-[5-[4-[(1R,5S)-6-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide

C48H47F3N8O6S — CID 167010439

About (3R)-N-[3-[5-[4-[(1R,5S)-6-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide

(3R)-N-[3-[5-[4-[(1R,5S)-6-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide (PubChem CID 167010439) has the molecular formula C48H47F3N8O6S and a molecular weight of 921.01 g/mol. Its IUPAC name is (3R)-N-[3-[5-[4-[(1R,5S)-6-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-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-[(1R,5S)-6-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
• PubChem CID: 167010439
• Molecular Formula: C48H47F3N8O6S
• Molecular Weight: 921.01 g/mol
• Exact Mass: 920.33
• IUPAC Name: (3R)-N-[3-[5-[4-[(1R,5S)-6-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
• SMILES: O=C1CCC(N2Cc3cc(C4CCN(CC5[C@H]6CN(c7ccc(-c8cnc9[nH]cc(C(=O)c%10c(F)ccc(NS(=O)(=O)N%11CC[C@@H](F)C%11)c%10F)c9c8)cc7)C[C@@H]56)CC4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C48H47F3N8O6S/c49-31-13-16-58(22-31)66(64,65)55-40-8-7-39(50)43(44(40)51)45(61)35-20-53-46-34(35)18-29(19-52-46)26-1-4-32(5-2-26)57-24-37-36(38(37)25-57)23-56-14-11-27(12-15-56)28-3-6-33-30(17-28)21-59(48(33)63)41-9-10-42(60)54-47(41)62/h1-8,17-20,27,31,36-38,41,55H,9-16,21-25H2,(H,52,53)(H,54,60,62)/t31-,36?,37-,38+,41?/m1/s1
• InChIKey: FFGPEOKLXREIBD-BNLNFEDLSA-N
• XLogP: 5.76
• TPSA: 168.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	921.01
LogP ≤ 5	5.76
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-[(1R,5S)-6-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-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-[(1R,5S)-6-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide (CID 167010439) is (3R)-N-[3-[5-[4-[(1R,5S)-6-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-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-[(1R,5S)-6-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-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-[(1R,5S)-6-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide is O=C1CCC(N2Cc3cc(C4CCN(CC5[C@H]6CN(c7ccc(-c8cnc9[nH]cc(C(=O)c%10c(F)ccc(NS(=O)(=O)N%11CC[C@@H](F)C%11)c%10F)c9c8)cc7)C[C@@H]56)CC4)ccc3C2=O)C(=O)N1.

What is the InChIKey of (3R)-N-[3-[5-[4-[(1R,5S)-6-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?

The InChIKey is FFGPEOKLXREIBD-BNLNFEDLSA-N. The full InChI is InChI=1S/C48H47F3N8O6S/c49-31-13-16-58(22-31)66(64,65)55-40-8-7-39(50)43(44(40)51)45(61)35-20-53-46-34(35)18-29(19-52-46)26-1-4-32(5-2-26)57-24-37-36(38(37)25-57)23-56-14-11-27(12-15-56)28-3-6-33-30(17-28)21-59(48(33)63)41-9-10-42(60)54-47(41)62/h1-8,17-20,27,31,36-38,41,55H,9-16,21-25H2,(H,52,53)(H,54,60,62)/t31-,36?,37-,38+,41?/m1/s1.

What are the key properties of (3R)-N-[3-[5-[4-[(1R,5S)-6-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?

(3R)-N-[3-[5-[4-[(1R,5S)-6-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide has a molecular weight of 921.01 g/mol, XLogP of 5.76, 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-[(1R,5S)-6-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide is sourced from PubChem (CID 167010439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).