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

C48H48F3N9O7S — CID 166841260

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

(3R)-N-[3-[5-[4-[(2S,6S)-4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-2,6-dimethylpiperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide (PubChem CID 166841260) has the molecular formula C48H48F3N9O7S and a molecular weight of 952.03 g/mol. Its IUPAC name is (3R)-N-[3-[5-[4-[(2S,6S)-4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-2,6-dimethylpiperazin-1-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-[(2S,6S)-4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-2,6-dimethylpiperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
• PubChem CID: 166841260
• Molecular Formula: C48H48F3N9O7S
• Molecular Weight: 952.03 g/mol
• Exact Mass: 951.33
• IUPAC Name: (3R)-N-[3-[5-[4-[(2S,6S)-4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-2,6-dimethylpiperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
• SMILES: C[C@H]1CN(C2CCN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)C[C@H](C)N1c1ccc(-c2cnc3[nH]cc(C(=O)c4c(F)ccc(NS(=O)(=O)N5CC[C@@H](F)C5)c4F)c3c2)cc1
• InChI: InChI=1S/C48H48F3N9O7S/c1-26-23-57(31-14-16-56(17-15-31)33-7-8-34-36(20-33)48(65)60(47(34)64)40-11-12-41(61)54-46(40)63)24-27(2)59(26)32-5-3-28(4-6-32)29-19-35-37(22-53-45(35)52-21-29)44(62)42-38(50)9-10-39(43(42)51)55-68(66,67)58-18-13-30(49)25-58/h3-10,19-22,26-27,30-31,40,55H,11-18,23-25H2,1-2H3,(H,52,53)(H,54,61,63)/t26-,27-,30+,40?/m0/s1
• InChIKey: XJDKFPJRPSPTSX-ZNAJZHFTSA-N
• XLogP: 5.41
• TPSA: 188.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	952.03
LogP ≤ 5	5.41
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-[4-[(2S,6S)-4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-2,6-dimethylpiperazin-1-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-[(2S,6S)-4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-2,6-dimethylpiperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide (CID 166841260) is (3R)-N-[3-[5-[4-[(2S,6S)-4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-2,6-dimethylpiperazin-1-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-[(2S,6S)-4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-2,6-dimethylpiperazin-1-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-[(2S,6S)-4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-2,6-dimethylpiperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide is C[C@H]1CN(C2CCN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)C[C@H](C)N1c1ccc(-c2cnc3[nH]cc(C(=O)c4c(F)ccc(NS(=O)(=O)N5CC[C@@H](F)C5)c4F)c3c2)cc1.

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

The InChIKey is XJDKFPJRPSPTSX-ZNAJZHFTSA-N. The full InChI is InChI=1S/C48H48F3N9O7S/c1-26-23-57(31-14-16-56(17-15-31)33-7-8-34-36(20-33)48(65)60(47(34)64)40-11-12-41(61)54-46(40)63)24-27(2)59(26)32-5-3-28(4-6-32)29-19-35-37(22-53-45(35)52-21-29)44(62)42-38(50)9-10-39(43(42)51)55-68(66,67)58-18-13-30(49)25-58/h3-10,19-22,26-27,30-31,40,55H,11-18,23-25H2,1-2H3,(H,52,53)(H,54,61,63)/t26-,27-,30+,40?/m0/s1.

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

(3R)-N-[3-[5-[4-[(2S,6S)-4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-2,6-dimethylpiperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide has a molecular weight of 952.03 g/mol, XLogP of 5.41, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[3-[5-[4-[(2S,6S)-4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-2,6-dimethylpiperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide is sourced from PubChem (CID 166841260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).