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

C47H47F3N8O6S — CID 167398812

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

(3R)-N-[3-[5-[4-[[3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]azetidin-1-yl]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide (PubChem CID 167398812) has the molecular formula C47H47F3N8O6S and a molecular weight of 909.00 g/mol. Its IUPAC name is (3R)-N-[3-[5-[4-[[3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]azetidin-1-yl]methyl]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-[[3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]azetidin-1-yl]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
• PubChem CID: 167398812
• Molecular Formula: C47H47F3N8O6S
• Molecular Weight: 909.00 g/mol
• Exact Mass: 908.33
• IUPAC Name: (3R)-N-[3-[5-[4-[[3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]azetidin-1-yl]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
• SMILES: O=C1CCC(N2Cc3cc(C4CCN(CC5CN(Cc6ccc(-c7cnc8[nH]cc(C(=O)c9c(F)ccc(NS(=O)(=O)N%10CC[C@@H](F)C%10)c9F)c8c7)cc6)C5)CC4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C47H47F3N8O6S/c48-34-13-16-57(26-34)65(63,64)54-39-8-7-38(49)42(43(39)50)44(60)37-20-52-45-36(37)18-32(19-51-45)29-3-1-27(2-4-29)21-56-23-28(24-56)22-55-14-11-30(12-15-55)31-5-6-35-33(17-31)25-58(47(35)62)40-9-10-41(59)53-46(40)61/h1-8,17-20,28,30,34,40,54H,9-16,21-26H2,(H,51,52)(H,53,59,61)/t34-,40?/m1/s1
• InChIKey: DZICNRPTEKXXAB-RPZJXYERSA-N
• XLogP: 5.51
• TPSA: 168.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.00
LogP ≤ 5	5.51
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-[[3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]azetidin-1-yl]methyl]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-[[3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]azetidin-1-yl]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide (CID 167398812) is (3R)-N-[3-[5-[4-[[3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]azetidin-1-yl]methyl]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-[[3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]azetidin-1-yl]methyl]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-[[3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]azetidin-1-yl]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide is O=C1CCC(N2Cc3cc(C4CCN(CC5CN(Cc6ccc(-c7cnc8[nH]cc(C(=O)c9c(F)ccc(NS(=O)(=O)N%10CC[C@@H](F)C%10)c9F)c8c7)cc6)C5)CC4)ccc3C2=O)C(=O)N1.

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

The InChIKey is DZICNRPTEKXXAB-RPZJXYERSA-N. The full InChI is InChI=1S/C47H47F3N8O6S/c48-34-13-16-57(26-34)65(63,64)54-39-8-7-38(49)42(43(39)50)44(60)37-20-52-45-36(37)18-32(19-51-45)29-3-1-27(2-4-29)21-56-23-28(24-56)22-55-14-11-30(12-15-55)31-5-6-35-33(17-31)25-58(47(35)62)40-9-10-41(59)53-46(40)61/h1-8,17-20,28,30,34,40,54H,9-16,21-26H2,(H,51,52)(H,53,59,61)/t34-,40?/m1/s1.

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

(3R)-N-[3-[5-[4-[[3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]azetidin-1-yl]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide has a molecular weight of 909.00 g/mol, XLogP of 5.51, 12 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-[[3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]azetidin-1-yl]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide is sourced from PubChem (CID 167398812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).