(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methane;methyl 1-(3-bromo-5-fluorophenyl)pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate

C43H39BrF2N8O8 — CID 159857168

About (3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methane;methyl 1-(3-bromo-5-fluorophenyl)pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate

(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methane;methyl 1-(3-bromo-5-fluorophenyl)pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate (PubChem CID 159857168) has the molecular formula C43H39BrF2N8O8 and a molecular weight of 913.73 g/mol. Its IUPAC name is (3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methane;methyl 1-(3-bromo-5-fluorophenyl)pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: (3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methane;methyl 1-(3-bromo-5-fluorophenyl)pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate
• PubChem CID: 159857168
• Molecular Formula: C43H39BrF2N8O8
• Molecular Weight: 913.73 g/mol
• Exact Mass: 912.20
• IUPAC Name: (3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methane;methyl 1-(3-bromo-5-fluorophenyl)pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate
• SMILES: C.C#C[C@]1(O)CCN(C)C1=O.COC(=O)c1nn(-c2cc(F)cc(Br)c2)c2ncccc12.COC(=O)c1nn(-c2cc(F)cc(C#C[C@]3(O)CCN(C)C3=O)c2)c2ncccc12
• InChI: InChI=1S/C21H17FN4O4.C14H9BrFN3O2.C7H9NO2.CH4/c1-25-9-7-21(29,20(25)28)6-5-13-10-14(22)12-15(11-13)26-18-16(4-3-8-23-18)17(24-26)19(27)30-2;1-21-14(20)12-11-3-2-4-17-13(11)19(18-12)10-6-8(15)5-9(16)7-10;1-3-7(10)4-5-8(2)6(7)9;/h3-4,8,10-12,29H,7,9H2,1-2H3;2-7H,1H3;1,10H,4-5H2,2H3;1H4/t21-;;7-;/m0.0./s1
• InChIKey: NQRCKPFXZOYKHK-REPRRJKMSA-N
• XLogP: 4.25
• TPSA: 195.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	913.73
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methane;methyl 1-(3-bromo-5-fluorophenyl)pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate?

The IUPAC name of (3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methane;methyl 1-(3-bromo-5-fluorophenyl)pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate (CID 159857168) is (3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methane;methyl 1-(3-bromo-5-fluorophenyl)pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate.

What is the SMILES notation for (3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methane;methyl 1-(3-bromo-5-fluorophenyl)pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate?

The canonical SMILES for (3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methane;methyl 1-(3-bromo-5-fluorophenyl)pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate is C.C#C[C@]1(O)CCN(C)C1=O.COC(=O)c1nn(-c2cc(F)cc(Br)c2)c2ncccc12.COC(=O)c1nn(-c2cc(F)cc(C#C[C@]3(O)CCN(C)C3=O)c2)c2ncccc12.

What is the InChIKey of (3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methane;methyl 1-(3-bromo-5-fluorophenyl)pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate?

The InChIKey is NQRCKPFXZOYKHK-REPRRJKMSA-N. The full InChI is InChI=1S/C21H17FN4O4.C14H9BrFN3O2.C7H9NO2.CH4/c1-25-9-7-21(29,20(25)28)6-5-13-10-14(22)12-15(11-13)26-18-16(4-3-8-23-18)17(24-26)19(27)30-2;1-21-14(20)12-11-3-2-4-17-13(11)19(18-12)10-6-8(15)5-9(16)7-10;1-3-7(10)4-5-8(2)6(7)9;/h3-4,8,10-12,29H,7,9H2,1-2H3;2-7H,1H3;1,10H,4-5H2,2H3;1H4/t21-;;7-;/m0.0./s1.

What are the key properties of (3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methane;methyl 1-(3-bromo-5-fluorophenyl)pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate?

(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methane;methyl 1-(3-bromo-5-fluorophenyl)pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate has a molecular weight of 913.73 g/mol, XLogP of 4.25, 4 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methane;methyl 1-(3-bromo-5-fluorophenyl)pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate is sourced from PubChem (CID 159857168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).