(3R)-N-[3-[5-[4-[6-[[1-[2-[(1R)-2,4-dioxocyclohexyl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide

C49H49F3N8O6S — CID 163725581

About (3R)-N-[3-[5-[4-[6-[[1-[2-[(1R)-2,4-dioxocyclohexyl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide

(3R)-N-[3-[5-[4-[6-[[1-[2-[(1R)-2,4-dioxocyclohexyl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide (PubChem CID 163725581) has the molecular formula C49H49F3N8O6S and a molecular weight of 935.04 g/mol. Its IUPAC name is (3R)-N-[3-[5-[4-[6-[[1-[2-[(1R)-2,4-dioxocyclohexyl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-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-[6-[[1-[2-[(1R)-2,4-dioxocyclohexyl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
• PubChem CID: 163725581
• Molecular Formula: C49H49F3N8O6S
• Molecular Weight: 935.04 g/mol
• Exact Mass: 934.34
• IUPAC Name: (3R)-N-[3-[5-[4-[6-[[1-[2-[(1R)-2,4-dioxocyclohexyl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
• SMILES: O=C1CC[C@@H](N2Cc3cc(N4CCC(CN5CC6(C5)CN(c5ccc(-c7cnc8[nH]cc(C(=O)c9c(F)ccc(NS(=O)(=O)N%10CC[C@@H](F)C%10)c9F)c8c7)cc5)C6)CC4)ccc3C2=O)C(=O)C1
• InChI: InChI=1S/C49H49F3N8O6S/c50-33-13-16-59(24-33)67(65,66)55-41-9-8-40(51)44(45(41)52)46(63)39-21-54-47-38(39)18-31(20-53-47)30-1-3-34(4-2-30)58-27-49(28-58)25-56(26-49)22-29-11-14-57(15-12-29)35-5-7-37-32(17-35)23-60(48(37)64)42-10-6-36(61)19-43(42)62/h1-5,7-9,17-18,20-21,29,33,42,55H,6,10-16,19,22-28H2,(H,53,54)/t33-,42-/m1/s1
• InChIKey: SKCAFGRFKPGHHS-XFEFDZOPSA-N
• XLogP: 6.12
• TPSA: 159.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	935.04
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[3-[5-[4-[6-[[1-[2-[(1R)-2,4-dioxocyclohexyl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-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-[6-[[1-[2-[(1R)-2,4-dioxocyclohexyl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide (CID 163725581) is (3R)-N-[3-[5-[4-[6-[[1-[2-[(1R)-2,4-dioxocyclohexyl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-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-[6-[[1-[2-[(1R)-2,4-dioxocyclohexyl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-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-[6-[[1-[2-[(1R)-2,4-dioxocyclohexyl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide is O=C1CC[C@@H](N2Cc3cc(N4CCC(CN5CC6(C5)CN(c5ccc(-c7cnc8[nH]cc(C(=O)c9c(F)ccc(NS(=O)(=O)N%10CC[C@@H](F)C%10)c9F)c8c7)cc5)C6)CC4)ccc3C2=O)C(=O)C1.

What is the InChIKey of (3R)-N-[3-[5-[4-[6-[[1-[2-[(1R)-2,4-dioxocyclohexyl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?

The InChIKey is SKCAFGRFKPGHHS-XFEFDZOPSA-N. The full InChI is InChI=1S/C49H49F3N8O6S/c50-33-13-16-59(24-33)67(65,66)55-41-9-8-40(51)44(45(41)52)46(63)39-21-54-47-38(39)18-31(20-53-47)30-1-3-34(4-2-30)58-27-49(28-58)25-56(26-49)22-29-11-14-57(15-12-29)35-5-7-37-32(17-35)23-60(48(37)64)42-10-6-36(61)19-43(42)62/h1-5,7-9,17-18,20-21,29,33,42,55H,6,10-16,19,22-28H2,(H,53,54)/t33-,42-/m1/s1.

What are the key properties of (3R)-N-[3-[5-[4-[6-[[1-[2-[(1R)-2,4-dioxocyclohexyl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?

(3R)-N-[3-[5-[4-[6-[[1-[2-[(1R)-2,4-dioxocyclohexyl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide has a molecular weight of 935.04 g/mol, XLogP of 6.12, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[3-[5-[4-[6-[[1-[2-[(1R)-2,4-dioxocyclohexyl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide is sourced from PubChem (CID 163725581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).