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

C47H46F3N7O8S — CID 166841232

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

(3R)-N-[3-[5-[4-[(1R,3S)-3-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]oxycyclopentyl]oxyphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide (PubChem CID 166841232) has the molecular formula C47H46F3N7O8S and a molecular weight of 925.99 g/mol. Its IUPAC name is (3R)-N-[3-[5-[4-[(1R,3S)-3-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]oxycyclopentyl]oxyphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide.

Molecular Properties

• Compound Name: (3R)-N-[3-[5-[4-[(1R,3S)-3-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]oxycyclopentyl]oxyphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
• PubChem CID: 166841232
• Molecular Formula: C47H46F3N7O8S
• Molecular Weight: 925.99 g/mol
• Exact Mass: 925.31
• IUPAC Name: (3R)-N-[3-[5-[4-[(1R,3S)-3-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]oxycyclopentyl]oxyphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
• SMILES: O=C1CCC(N2Cc3cc(N4CCC(O[C@H]5CC[C@@H](Oc6ccc(-c7cnc8[nH]cc(C(=O)c9c(F)ccc(NS(=O)(=O)N%10CC[C@@H](F)C%10)c9F)c8c7)cc6)C5)CC4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C47H46F3N7O8S/c48-29-13-18-56(25-29)66(62,63)54-39-10-9-38(49)42(43(39)50)44(59)37-23-52-45-36(37)20-27(22-51-45)26-1-4-31(5-2-26)64-33-6-7-34(21-33)65-32-14-16-55(17-15-32)30-3-8-35-28(19-30)24-57(47(35)61)40-11-12-41(58)53-46(40)60/h1-5,8-10,19-20,22-23,29,32-34,40,54H,6-7,11-18,21,24-25H2,(H,51,52)(H,53,58,60)/t29-,33-,34+,40?/m1/s1
• InChIKey: LROFOPRMMDRAMY-WCFCUPTJSA-N
• XLogP: 6.19
• TPSA: 183.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	925.99
LogP ≤ 5	6.19
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-[(1R,3S)-3-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]oxycyclopentyl]oxyphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?

The IUPAC name of (3R)-N-[3-[5-[4-[(1R,3S)-3-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]oxycyclopentyl]oxyphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide (CID 166841232) is (3R)-N-[3-[5-[4-[(1R,3S)-3-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]oxycyclopentyl]oxyphenyl]-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-[(1R,3S)-3-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]oxycyclopentyl]oxyphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?

The canonical SMILES for (3R)-N-[3-[5-[4-[(1R,3S)-3-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]oxycyclopentyl]oxyphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide is O=C1CCC(N2Cc3cc(N4CCC(O[C@H]5CC[C@@H](Oc6ccc(-c7cnc8[nH]cc(C(=O)c9c(F)ccc(NS(=O)(=O)N%10CC[C@@H](F)C%10)c9F)c8c7)cc6)C5)CC4)ccc3C2=O)C(=O)N1.

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

The InChIKey is LROFOPRMMDRAMY-WCFCUPTJSA-N. The full InChI is InChI=1S/C47H46F3N7O8S/c48-29-13-18-56(25-29)66(62,63)54-39-10-9-38(49)42(43(39)50)44(59)37-23-52-45-36(37)20-27(22-51-45)26-1-4-31(5-2-26)64-33-6-7-34(21-33)65-32-14-16-55(17-15-32)30-3-8-35-28(19-30)24-57(47(35)61)40-11-12-41(58)53-46(40)60/h1-5,8-10,19-20,22-23,29,32-34,40,54H,6-7,11-18,21,24-25H2,(H,51,52)(H,53,58,60)/t29-,33-,34+,40?/m1/s1.

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

(3R)-N-[3-[5-[4-[(1R,3S)-3-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]oxycyclopentyl]oxyphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide has a molecular weight of 925.99 g/mol, XLogP of 6.19, 12 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-[(1R,3S)-3-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]oxycyclopentyl]oxyphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide is sourced from PubChem (CID 166841232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).