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

C48H50F2N8O7S — CID 167398784

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

(3R)-N-[3-[5-[4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-hydroxypyrrolidine-1-sulfonamide (PubChem CID 167398784) has the molecular formula C48H50F2N8O7S and a molecular weight of 921.04 g/mol. Its IUPAC name is (3R)-N-[3-[5-[4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-hydroxypyrrolidine-1-sulfonamide.

Molecular Properties

• Compound Name: (3R)-N-[3-[5-[4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-hydroxypyrrolidine-1-sulfonamide
• PubChem CID: 167398784
• Molecular Formula: C48H50F2N8O7S
• Molecular Weight: 921.04 g/mol
• Exact Mass: 920.35
• IUPAC Name: (3R)-N-[3-[5-[4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-hydroxypyrrolidine-1-sulfonamide
• SMILES: O=C1CC[C@H](N2Cc3cc(C4CCN(CC5CCN(c6ccc(-c7cnc8[nH]cc(C(=O)c9c(F)ccc(NS(=O)(=O)N%10CC[C@@H](O)C%10)c9F)c8c7)cc6)CC5)CC4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C48H50F2N8O7S/c49-39-7-8-40(54-66(64,65)57-20-15-35(59)27-57)44(50)43(39)45(61)38-24-52-46-37(38)22-32(23-51-46)29-1-4-34(5-2-29)56-18-11-28(12-19-56)25-55-16-13-30(14-17-55)31-3-6-36-33(21-31)26-58(48(36)63)41-9-10-42(60)53-47(41)62/h1-8,21-24,28,30,35,41,54,59H,9-20,25-27H2,(H,51,52)(H,53,60,62)/t35-,41+/m1/s1
• InChIKey: KHPSFUNDWPFBMZ-OCUJDILZSA-N
• XLogP: 5.32
• TPSA: 188.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	921.04
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-hydroxypyrrolidine-1-sulfonamide?

The IUPAC name of (3R)-N-[3-[5-[4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-hydroxypyrrolidine-1-sulfonamide (CID 167398784) is (3R)-N-[3-[5-[4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-hydroxypyrrolidine-1-sulfonamide.

What is the SMILES notation for (3R)-N-[3-[5-[4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-hydroxypyrrolidine-1-sulfonamide?

The canonical SMILES for (3R)-N-[3-[5-[4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-hydroxypyrrolidine-1-sulfonamide is O=C1CC[C@H](N2Cc3cc(C4CCN(CC5CCN(c6ccc(-c7cnc8[nH]cc(C(=O)c9c(F)ccc(NS(=O)(=O)N%10CC[C@@H](O)C%10)c9F)c8c7)cc6)CC5)CC4)ccc3C2=O)C(=O)N1.

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

The InChIKey is KHPSFUNDWPFBMZ-OCUJDILZSA-N. The full InChI is InChI=1S/C48H50F2N8O7S/c49-39-7-8-40(54-66(64,65)57-20-15-35(59)27-57)44(50)43(39)45(61)38-24-52-46-37(38)22-32(23-51-46)29-1-4-34(5-2-29)56-18-11-28(12-19-56)25-55-16-13-30(14-17-55)31-3-6-36-33(21-31)26-58(48(36)63)41-9-10-42(60)53-47(41)62/h1-8,21-24,28,30,35,41,54,59H,9-20,25-27H2,(H,51,52)(H,53,60,62)/t35-,41+/m1/s1.

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

(3R)-N-[3-[5-[4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-hydroxypyrrolidine-1-sulfonamide has a molecular weight of 921.04 g/mol, XLogP of 5.32, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[3-[5-[4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-hydroxypyrrolidine-1-sulfonamide is sourced from PubChem (CID 167398784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).