(3R)-N-[2,4-difluoro-3-[5-[4-[3-[2-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]propoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide

C47H47F3N8O8S — CID 163897887

About (3R)-N-[2,4-difluoro-3-[5-[4-[3-[2-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]propoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide

(3R)-N-[2,4-difluoro-3-[5-[4-[3-[2-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]propoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide (PubChem CID 163897887) has the molecular formula C47H47F3N8O8S and a molecular weight of 941.00 g/mol. Its IUPAC name is (3R)-N-[2,4-difluoro-3-[5-[4-[3-[2-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]propoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide.

Molecular Properties

• Compound Name: (3R)-N-[2,4-difluoro-3-[5-[4-[3-[2-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]propoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide
• PubChem CID: 163897887
• Molecular Formula: C47H47F3N8O8S
• Molecular Weight: 941.00 g/mol
• Exact Mass: 940.32
• IUPAC Name: (3R)-N-[2,4-difluoro-3-[5-[4-[3-[2-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]propoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide
• SMILES: C=C1CCC(N2C(=O)c3ccc(N4CCN(CCOCCCOc5ccc(-c6cnc7[nH]cc(C(=O)c8c(F)ccc(NS(=O)(=O)N9CC[C@@H](F)C9)c8F)c7c6)cc5)CC4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C47H47F3N8O8S/c1-28-3-12-40(45(60)53-28)58-46(61)34-9-6-32(24-36(34)47(58)62)56-17-15-55(16-18-56)19-22-65-20-2-21-66-33-7-4-29(5-8-33)30-23-35-37(26-52-44(35)51-25-30)43(59)41-38(49)10-11-39(42(41)50)54-67(63,64)57-14-13-31(48)27-57/h4-11,23-26,31,40,54H,1-3,12-22,27H2,(H,51,52)(H,53,60)/t31-,40?/m1/s1
• InChIKey: YXSZAXVVYUHZJP-NAEFBPSXSA-N
• XLogP: 5.44
• TPSA: 186.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	941.00
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2,4-difluoro-3-[5-[4-[3-[2-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]propoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide?

The IUPAC name of (3R)-N-[2,4-difluoro-3-[5-[4-[3-[2-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]propoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide (CID 163897887) is (3R)-N-[2,4-difluoro-3-[5-[4-[3-[2-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]propoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide.

What is the SMILES notation for (3R)-N-[2,4-difluoro-3-[5-[4-[3-[2-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]propoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide?

The canonical SMILES for (3R)-N-[2,4-difluoro-3-[5-[4-[3-[2-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]propoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide is C=C1CCC(N2C(=O)c3ccc(N4CCN(CCOCCCOc5ccc(-c6cnc7[nH]cc(C(=O)c8c(F)ccc(NS(=O)(=O)N9CC[C@@H](F)C9)c8F)c7c6)cc5)CC4)cc3C2=O)C(=O)N1.

What is the InChIKey of (3R)-N-[2,4-difluoro-3-[5-[4-[3-[2-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]propoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide?

The InChIKey is YXSZAXVVYUHZJP-NAEFBPSXSA-N. The full InChI is InChI=1S/C47H47F3N8O8S/c1-28-3-12-40(45(60)53-28)58-46(61)34-9-6-32(24-36(34)47(58)62)56-17-15-55(16-18-56)19-22-65-20-2-21-66-33-7-4-29(5-8-33)30-23-35-37(26-52-44(35)51-25-30)43(59)41-38(49)10-11-39(42(41)50)54-67(63,64)57-14-13-31(48)27-57/h4-11,23-26,31,40,54H,1-3,12-22,27H2,(H,51,52)(H,53,60)/t31-,40?/m1/s1.

What are the key properties of (3R)-N-[2,4-difluoro-3-[5-[4-[3-[2-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]propoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide?

(3R)-N-[2,4-difluoro-3-[5-[4-[3-[2-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]propoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide has a molecular weight of 941.00 g/mol, XLogP of 5.44, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[2,4-difluoro-3-[5-[4-[3-[2-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]propoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide is sourced from PubChem (CID 163897887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).