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

C48H48F3N7O8S — CID 166841343

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

(3R)-N-[3-[5-[4-[(1R)-3-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]oxycyclohexyl]oxyphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide (PubChem CID 166841343) has the molecular formula C48H48F3N7O8S and a molecular weight of 940.01 g/mol. Its IUPAC name is (3R)-N-[3-[5-[4-[(1R)-3-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]oxycyclohexyl]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)-3-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]oxycyclohexyl]oxyphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
• PubChem CID: 166841343
• Molecular Formula: C48H48F3N7O8S
• Molecular Weight: 940.01 g/mol
• Exact Mass: 939.32
• IUPAC Name: (3R)-N-[3-[5-[4-[(1R)-3-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]oxycyclohexyl]oxyphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
• SMILES: O=C1CCC(N2Cc3cc(N4CCC(OC5CCC[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/C48H48F3N7O8S/c49-30-14-19-57(26-30)67(63,64)55-40-11-10-39(50)43(44(40)51)45(60)38-24-53-46-37(38)21-28(23-52-46)27-4-7-32(8-5-27)65-34-2-1-3-35(22-34)66-33-15-17-56(18-16-33)31-6-9-36-29(20-31)25-58(48(36)62)41-12-13-42(59)54-47(41)61/h4-11,20-21,23-24,30,33-35,41,55H,1-3,12-19,22,25-26H2,(H,52,53)(H,54,59,61)/t30-,34-,35?,41?/m1/s1
• InChIKey: VJMXSMRCMUCSLM-DQDNBOONSA-N
• XLogP: 6.58
• TPSA: 183.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	940.01
LogP ≤ 5	6.58
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)-3-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]oxycyclohexyl]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)-3-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]oxycyclohexyl]oxyphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide (CID 166841343) is (3R)-N-[3-[5-[4-[(1R)-3-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]oxycyclohexyl]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)-3-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]oxycyclohexyl]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)-3-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]oxycyclohexyl]oxyphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide is O=C1CCC(N2Cc3cc(N4CCC(OC5CCC[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)-3-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]oxycyclohexyl]oxyphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?

The InChIKey is VJMXSMRCMUCSLM-DQDNBOONSA-N. The full InChI is InChI=1S/C48H48F3N7O8S/c49-30-14-19-57(26-30)67(63,64)55-40-11-10-39(50)43(44(40)51)45(60)38-24-53-46-37(38)21-28(23-52-46)27-4-7-32(8-5-27)65-34-2-1-3-35(22-34)66-33-15-17-56(18-16-33)31-6-9-36-29(20-31)25-58(48(36)62)41-12-13-42(59)54-47(41)61/h4-11,20-21,23-24,30,33-35,41,55H,1-3,12-19,22,25-26H2,(H,52,53)(H,54,59,61)/t30-,34-,35?,41?/m1/s1.

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

(3R)-N-[3-[5-[4-[(1R)-3-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]oxycyclohexyl]oxyphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide has a molecular weight of 940.01 g/mol, XLogP of 6.58, 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)-3-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]oxycyclohexyl]oxyphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide is sourced from PubChem (CID 166841343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).