(3R)-N-[3-[5-[4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperazin-1-yl]phenyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide

C47H46F3N9O7S — CID 166841262

About (3R)-N-[3-[5-[4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperazin-1-yl]phenyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide

(3R)-N-[3-[5-[4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperazin-1-yl]phenyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide (PubChem CID 166841262) has the molecular formula C47H46F3N9O7S and a molecular weight of 938.00 g/mol. Its IUPAC name is (3R)-N-[3-[5-[4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperazin-1-yl]phenyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide.

Molecular Properties

• Compound Name: (3R)-N-[3-[5-[4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperazin-1-yl]phenyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
• PubChem CID: 166841262
• Molecular Formula: C47H46F3N9O7S
• Molecular Weight: 938.00 g/mol
• Exact Mass: 937.32
• IUPAC Name: (3R)-N-[3-[5-[4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperazin-1-yl]phenyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
• SMILES: Cn1cc(C(=O)c2c(F)ccc(NS(=O)(=O)N3CC[C@@H](F)C3)c2F)c2cc(-c3ccc(N4CCN(C5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)cc3)cnc21
• InChI: InChI=1S/C47H46F3N9O7S/c1-54-26-36(43(61)41-37(49)8-9-38(42(41)50)53-67(65,66)58-17-12-29(48)25-58)34-22-28(24-51-44(34)54)27-2-4-30(5-3-27)56-18-20-57(21-19-56)31-13-15-55(16-14-31)32-6-7-33-35(23-32)47(64)59(46(33)63)39-10-11-40(60)52-45(39)62/h2-9,22-24,26,29,31,39,53H,10-21,25H2,1H3,(H,52,60,62)/t29-,39?/m1/s1
• InChIKey: OHAQBLGCTLGYIV-GPMWMTHRSA-N
• XLogP: 4.64
• TPSA: 177.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	938.00
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperazin-1-yl]phenyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?

The IUPAC name of (3R)-N-[3-[5-[4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperazin-1-yl]phenyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide (CID 166841262) is (3R)-N-[3-[5-[4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperazin-1-yl]phenyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide.

What is the SMILES notation for (3R)-N-[3-[5-[4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperazin-1-yl]phenyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?

The canonical SMILES for (3R)-N-[3-[5-[4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperazin-1-yl]phenyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide is Cn1cc(C(=O)c2c(F)ccc(NS(=O)(=O)N3CC[C@@H](F)C3)c2F)c2cc(-c3ccc(N4CCN(C5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)cc3)cnc21.

What is the InChIKey of (3R)-N-[3-[5-[4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperazin-1-yl]phenyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?

The InChIKey is OHAQBLGCTLGYIV-GPMWMTHRSA-N. The full InChI is InChI=1S/C47H46F3N9O7S/c1-54-26-36(43(61)41-37(49)8-9-38(42(41)50)53-67(65,66)58-17-12-29(48)25-58)34-22-28(24-51-44(34)54)27-2-4-30(5-3-27)56-18-20-57(21-19-56)31-13-15-55(16-14-31)32-6-7-33-35(23-32)47(64)59(46(33)63)39-10-11-40(60)52-45(39)62/h2-9,22-24,26,29,31,39,53H,10-21,25H2,1H3,(H,52,60,62)/t29-,39?/m1/s1.

What are the key properties of (3R)-N-[3-[5-[4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperazin-1-yl]phenyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?

(3R)-N-[3-[5-[4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperazin-1-yl]phenyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide has a molecular weight of 938.00 g/mol, XLogP of 4.64, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[3-[5-[4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperazin-1-yl]phenyl]-1-methylpyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide is sourced from PubChem (CID 166841262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).