(3R)-N-[3-[5-[6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide

C48H50F3N9O7S — CID 162742158

About (3R)-N-[3-[5-[6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide

(3R)-N-[3-[5-[6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide (PubChem CID 162742158) has the molecular formula C48H50F3N9O7S and a molecular weight of 954.04 g/mol. Its IUPAC name is (3R)-N-[3-[5-[6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide.

Molecular Properties

• Compound Name: (3R)-N-[3-[5-[6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
• PubChem CID: 162742158
• Molecular Formula: C48H50F3N9O7S
• Molecular Weight: 954.04 g/mol
• Exact Mass: 953.35
• IUPAC Name: (3R)-N-[3-[5-[6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
• SMILES: COc1cc(C2CCN(CC3CCN(c4ccc(-c5cnc6[nH]cc(C(=O)c7c(F)ccc(NS(=O)(=O)N8CC[C@@H](F)C8)c7F)c6c5)cn4)CC3)CC2)cc2c1C(=O)N(C1CCC(=O)NC1=O)C2
• InChI: InChI=1S/C48H50F3N9O7S/c1-67-39-20-30(18-32-25-60(48(64)42(32)39)38-5-7-41(61)55-47(38)63)28-10-13-57(14-11-28)24-27-8-15-58(16-9-27)40-6-2-29(21-52-40)31-19-34-35(23-54-46(34)53-22-31)45(62)43-36(50)3-4-37(44(43)51)56-68(65,66)59-17-12-33(49)26-59/h2-4,6,18-23,27-28,33,38,56H,5,7-17,24-26H2,1H3,(H,53,54)(H,55,61,63)/t33-,38?/m1/s1
• InChIKey: UUHCDXBAGDRPTF-OVFDOZPJSA-N
• XLogP: 5.70
• TPSA: 190.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	954.04
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[3-[5-[6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?

The IUPAC name of (3R)-N-[3-[5-[6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide (CID 162742158) is (3R)-N-[3-[5-[6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]-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-[6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?

The canonical SMILES for (3R)-N-[3-[5-[6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide is COc1cc(C2CCN(CC3CCN(c4ccc(-c5cnc6[nH]cc(C(=O)c7c(F)ccc(NS(=O)(=O)N8CC[C@@H](F)C8)c7F)c6c5)cn4)CC3)CC2)cc2c1C(=O)N(C1CCC(=O)NC1=O)C2.

What is the InChIKey of (3R)-N-[3-[5-[6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?

The InChIKey is UUHCDXBAGDRPTF-OVFDOZPJSA-N. The full InChI is InChI=1S/C48H50F3N9O7S/c1-67-39-20-30(18-32-25-60(48(64)42(32)39)38-5-7-41(61)55-47(38)63)28-10-13-57(14-11-28)24-27-8-15-58(16-9-27)40-6-2-29(21-52-40)31-19-34-35(23-54-46(34)53-22-31)45(62)43-36(50)3-4-37(44(43)51)56-68(65,66)59-17-12-33(49)26-59/h2-4,6,18-23,27-28,33,38,56H,5,7-17,24-26H2,1H3,(H,53,54)(H,55,61,63)/t33-,38?/m1/s1.

What are the key properties of (3R)-N-[3-[5-[6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?

(3R)-N-[3-[5-[6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide has a molecular weight of 954.04 g/mol, XLogP of 5.70, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[3-[5-[6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide is sourced from PubChem (CID 162742158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).