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

C44H37BrF4N8O10 — CID 158373270

About (3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methyl 1-[3-bromo-5-(difluoromethoxy)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-(difluoromethoxy)-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;methyl 1-[3-bromo-5-(difluoromethoxy)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-(difluoromethoxy)-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate (PubChem CID 158373270) has the molecular formula C44H37BrF4N8O10 and a molecular weight of 993.72 g/mol. Its IUPAC name is (3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methyl 1-[3-bromo-5-(difluoromethoxy)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-(difluoromethoxy)-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;methyl 1-[3-bromo-5-(difluoromethoxy)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-(difluoromethoxy)-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate
• PubChem CID: 158373270
• Molecular Formula: C44H37BrF4N8O10
• Molecular Weight: 993.72 g/mol
• Exact Mass: 992.18
• IUPAC Name: (3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methyl 1-[3-bromo-5-(difluoromethoxy)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-(difluoromethoxy)-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate
• SMILES: C#C[C@]1(O)CCN(C)C1=O.COC(=O)c1nn(-c2cc(Br)cc(OC(F)F)c2)c2ncccc12.COC(=O)c1nn(-c2cc(C#C[C@]3(O)CCN(C)C3=O)cc(OC(F)F)c2)c2ncccc12
• InChI: InChI=1S/C22H18F2N4O5.C15H10BrF2N3O3.C7H9NO2/c1-27-9-7-22(31,20(27)30)6-5-13-10-14(12-15(11-13)33-21(23)24)28-18-16(4-3-8-25-18)17(26-28)19(29)32-2;1-23-14(22)12-11-3-2-4-19-13(11)21(20-12)9-5-8(16)6-10(7-9)24-15(17)18;1-3-7(10)4-5-8(2)6(7)9/h3-4,8,10-12,21,31H,7,9H2,1-2H3;2-7,15H,1H3;1,10H,4-5H2,2H3/t22-;;7-/m0.0/s1
• InChIKey: GUWOZPPYJJEDKD-CVMJYUMTSA-N
• XLogP: 4.54
• TPSA: 213.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	993.72
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

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;methyl 1-[3-bromo-5-(difluoromethoxy)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-(difluoromethoxy)-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;methyl 1-[3-bromo-5-(difluoromethoxy)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-(difluoromethoxy)-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate (CID 158373270) is (3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methyl 1-[3-bromo-5-(difluoromethoxy)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-(difluoromethoxy)-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;methyl 1-[3-bromo-5-(difluoromethoxy)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-(difluoromethoxy)-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;methyl 1-[3-bromo-5-(difluoromethoxy)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-(difluoromethoxy)-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate is C#C[C@]1(O)CCN(C)C1=O.COC(=O)c1nn(-c2cc(Br)cc(OC(F)F)c2)c2ncccc12.COC(=O)c1nn(-c2cc(C#C[C@]3(O)CCN(C)C3=O)cc(OC(F)F)c2)c2ncccc12.

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

The InChIKey is GUWOZPPYJJEDKD-CVMJYUMTSA-N. The full InChI is InChI=1S/C22H18F2N4O5.C15H10BrF2N3O3.C7H9NO2/c1-27-9-7-22(31,20(27)30)6-5-13-10-14(12-15(11-13)33-21(23)24)28-18-16(4-3-8-25-18)17(26-28)19(29)32-2;1-23-14(22)12-11-3-2-4-19-13(11)21(20-12)9-5-8(16)6-10(7-9)24-15(17)18;1-3-7(10)4-5-8(2)6(7)9/h3-4,8,10-12,21,31H,7,9H2,1-2H3;2-7,15H,1H3;1,10H,4-5H2,2H3/t22-;;7-/m0.0/s1.

What are the key properties of (3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methyl 1-[3-bromo-5-(difluoromethoxy)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-(difluoromethoxy)-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;methyl 1-[3-bromo-5-(difluoromethoxy)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-(difluoromethoxy)-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 993.72 g/mol, XLogP of 4.54, 8 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methyl 1-[3-bromo-5-(difluoromethoxy)phenyl]pyrazolo[5,4-b]pyridine-3-carboxylate;methyl 1-[3-(difluoromethoxy)-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 158373270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).