(3R)-N-[3-[5-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]cyclohexyl]oxyphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide

C48H49F3N8O8S — CID 166841178

About (3R)-N-[3-[5-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]cyclohexyl]oxyphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide

(3R)-N-[3-[5-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]cyclohexyl]oxyphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide (PubChem CID 166841178) has the molecular formula C48H49F3N8O8S and a molecular weight of 955.03 g/mol. Its IUPAC name is (3R)-N-[3-[5-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]cyclohexyl]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-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]cyclohexyl]oxyphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
• PubChem CID: 166841178
• Molecular Formula: C48H49F3N8O8S
• Molecular Weight: 955.03 g/mol
• Exact Mass: 954.33
• IUPAC Name: (3R)-N-[3-[5-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]cyclohexyl]oxyphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
• SMILES: COc1cc(N2CCN(C3CCC(Oc4ccc(-c5cnc6[nH]cc(C(=O)c7c(F)ccc(NS(=O)(=O)N8CC[C@@H](F)C8)c7F)c6c5)cc4)CC3)CC2)cc2c1C(=O)N(C1CCC(=O)NC1=O)C2
• InChI: InChI=1S/C48H49F3N8O8S/c1-66-40-22-32(20-29-25-59(48(63)42(29)40)39-12-13-41(60)54-47(39)62)57-18-16-56(17-19-57)31-4-8-34(9-5-31)67-33-6-2-27(3-7-33)28-21-35-36(24-53-46(35)52-23-28)45(61)43-37(50)10-11-38(44(43)51)55-68(64,65)58-15-14-30(49)26-58/h2-3,6-7,10-11,20-24,30-31,34,39,55H,4-5,8-9,12-19,25-26H2,1H3,(H,52,53)(H,54,60,62)/t30-,31?,34?,39?/m1/s1
• InChIKey: JIMLKSJLBAMYNY-JNPKJKMQSA-N
• XLogP: 5.72
• TPSA: 186.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	955.03
LogP ≤ 5	5.72
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-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]cyclohexyl]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-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]cyclohexyl]oxyphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide (CID 166841178) is (3R)-N-[3-[5-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]cyclohexyl]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-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]cyclohexyl]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-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]cyclohexyl]oxyphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide is COc1cc(N2CCN(C3CCC(Oc4ccc(-c5cnc6[nH]cc(C(=O)c7c(F)ccc(NS(=O)(=O)N8CC[C@@H](F)C8)c7F)c6c5)cc4)CC3)CC2)cc2c1C(=O)N(C1CCC(=O)NC1=O)C2.

What is the InChIKey of (3R)-N-[3-[5-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]cyclohexyl]oxyphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?

The InChIKey is JIMLKSJLBAMYNY-JNPKJKMQSA-N. The full InChI is InChI=1S/C48H49F3N8O8S/c1-66-40-22-32(20-29-25-59(48(63)42(29)40)39-12-13-41(60)54-47(39)62)57-18-16-56(17-19-57)31-4-8-34(9-5-31)67-33-6-2-27(3-7-33)28-21-35-36(24-53-46(35)52-23-28)45(61)43-37(50)10-11-38(44(43)51)55-68(64,65)58-15-14-30(49)26-58/h2-3,6-7,10-11,20-24,30-31,34,39,55H,4-5,8-9,12-19,25-26H2,1H3,(H,52,53)(H,54,60,62)/t30-,31?,34?,39?/m1/s1.

What are the key properties of (3R)-N-[3-[5-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]cyclohexyl]oxyphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?

(3R)-N-[3-[5-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]cyclohexyl]oxyphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide has a molecular weight of 955.03 g/mol, XLogP of 5.72, 12 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-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]cyclohexyl]oxyphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide is sourced from PubChem (CID 166841178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).