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

C47H47F4N9O6S — CID 167398825

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

(3R)-N-[3-[5-[4-[4-[[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide (PubChem CID 167398825) has the molecular formula C47H47F4N9O6S and a molecular weight of 942.01 g/mol. Its IUPAC name is (3R)-N-[3-[5-[4-[4-[[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-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-[4-[[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
• PubChem CID: 167398825
• Molecular Formula: C47H47F4N9O6S
• Molecular Weight: 942.01 g/mol
• Exact Mass: 941.33
• IUPAC Name: (3R)-N-[3-[5-[4-[4-[[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
• SMILES: O=C1CC[C@@H](N2Cc3cc(N4CCC(CN5CCN(c6ccc(-c7cnc8[nH]cc(C(=O)c9c(F)ccc(NS(=O)(=O)N%10CC[C@@H](F)C%10)c9F)c8c7)cc6)CC5)CC4)c(F)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C47H47F4N9O6S/c48-31-11-14-59(26-31)67(65,66)55-38-6-5-36(49)42(43(38)51)44(62)35-23-53-45-34(35)19-29(22-52-45)28-1-3-32(4-2-28)57-17-15-56(16-18-57)24-27-9-12-58(13-10-27)40-20-30-25-60(47(64)33(30)21-37(40)50)39-7-8-41(61)54-46(39)63/h1-6,19-23,27,31,39,55H,7-18,24-26H2,(H,52,53)(H,54,61,63)/t31-,39-/m1/s1
• InChIKey: SFWDGCNOVIDLBV-HRAIKHIJSA-N
• XLogP: 5.38
• TPSA: 171.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	942.01
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	3
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-[[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-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-[4-[[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide (CID 167398825) is (3R)-N-[3-[5-[4-[4-[[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-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-[4-[[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-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-[4-[[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide is O=C1CC[C@@H](N2Cc3cc(N4CCC(CN5CCN(c6ccc(-c7cnc8[nH]cc(C(=O)c9c(F)ccc(NS(=O)(=O)N%10CC[C@@H](F)C%10)c9F)c8c7)cc6)CC5)CC4)c(F)cc3C2=O)C(=O)N1.

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

The InChIKey is SFWDGCNOVIDLBV-HRAIKHIJSA-N. The full InChI is InChI=1S/C47H47F4N9O6S/c48-31-11-14-59(26-31)67(65,66)55-38-6-5-36(49)42(43(38)51)44(62)35-23-53-45-34(35)19-29(22-52-45)28-1-3-32(4-2-28)57-17-15-56(16-18-57)24-27-9-12-58(13-10-27)40-20-30-25-60(47(64)33(30)21-37(40)50)39-7-8-41(61)54-46(39)63/h1-6,19-23,27,31,39,55H,7-18,24-26H2,(H,52,53)(H,54,61,63)/t31-,39-/m1/s1.

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

(3R)-N-[3-[5-[4-[4-[[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide has a molecular weight of 942.01 g/mol, XLogP of 5.38, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[3-[5-[4-[4-[[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide is sourced from PubChem (CID 167398825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).