(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methyl 2-(3-bromo-4-fluorophenyl)-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate;methyl 2-[4-fluoro-3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate

C46H41BrF2N10O8 — CID 157130429

About (3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methyl 2-(3-bromo-4-fluorophenyl)-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate;methyl 2-[4-fluoro-3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate

(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methyl 2-(3-bromo-4-fluorophenyl)-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate;methyl 2-[4-fluoro-3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate (PubChem CID 157130429) has the molecular formula C46H41BrF2N10O8 and a molecular weight of 979.80 g/mol. Its IUPAC name is (3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methyl 2-(3-bromo-4-fluorophenyl)-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate;methyl 2-[4-fluoro-3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate.

Molecular Properties

• Compound Name: (3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methyl 2-(3-bromo-4-fluorophenyl)-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate;methyl 2-[4-fluoro-3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate
• PubChem CID: 157130429
• Molecular Formula: C46H41BrF2N10O8
• Molecular Weight: 979.80 g/mol
• Exact Mass: 978.23
• IUPAC Name: (3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methyl 2-(3-bromo-4-fluorophenyl)-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate;methyl 2-[4-fluoro-3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate
• SMILES: C#C[C@]1(O)CCN(C)C1=O.COC(=O)c1cc(-n2nccc2C)nc(-c2ccc(F)c(Br)c2)n1.COC(=O)c1cc(-n2nccc2C)nc(-c2ccc(F)c(C#C[C@]3(O)CCN(C)C3=O)c2)n1
• InChI: InChI=1S/C23H20FN5O4.C16H12BrFN4O2.C7H9NO2/c1-14-7-10-25-29(14)19-13-18(21(30)33-3)26-20(27-19)16-4-5-17(24)15(12-16)6-8-23(32)9-11-28(2)22(23)31;1-9-5-6-19-22(9)14-8-13(16(23)24-2)20-15(21-14)10-3-4-12(18)11(17)7-10;1-3-7(10)4-5-8(2)6(7)9/h4-5,7,10,12-13,32H,9,11H2,1-3H3;3-8H,1-2H3;1,10H,4-5H2,2H3/t23-;;7-/m0.0/s1
• InChIKey: AIZSLJPXGSQTCW-QFHCHAABSA-N
• XLogP: 4.05
• TPSA: 220.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	979.80
LogP ≤ 5	4.05
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 2-(3-bromo-4-fluorophenyl)-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate;methyl 2-[4-fluoro-3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate?

The IUPAC name of (3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methyl 2-(3-bromo-4-fluorophenyl)-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate;methyl 2-[4-fluoro-3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate (CID 157130429) is (3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methyl 2-(3-bromo-4-fluorophenyl)-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate;methyl 2-[4-fluoro-3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate.

What is the SMILES notation for (3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methyl 2-(3-bromo-4-fluorophenyl)-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate;methyl 2-[4-fluoro-3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate?

The canonical SMILES for (3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methyl 2-(3-bromo-4-fluorophenyl)-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate;methyl 2-[4-fluoro-3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate is C#C[C@]1(O)CCN(C)C1=O.COC(=O)c1cc(-n2nccc2C)nc(-c2ccc(F)c(Br)c2)n1.COC(=O)c1cc(-n2nccc2C)nc(-c2ccc(F)c(C#C[C@]3(O)CCN(C)C3=O)c2)n1.

What is the InChIKey of (3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methyl 2-(3-bromo-4-fluorophenyl)-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate;methyl 2-[4-fluoro-3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate?

The InChIKey is AIZSLJPXGSQTCW-QFHCHAABSA-N. The full InChI is InChI=1S/C23H20FN5O4.C16H12BrFN4O2.C7H9NO2/c1-14-7-10-25-29(14)19-13-18(21(30)33-3)26-20(27-19)16-4-5-17(24)15(12-16)6-8-23(32)9-11-28(2)22(23)31;1-9-5-6-19-22(9)14-8-13(16(23)24-2)20-15(21-14)10-3-4-12(18)11(17)7-10;1-3-7(10)4-5-8(2)6(7)9/h4-5,7,10,12-13,32H,9,11H2,1-3H3;3-8H,1-2H3;1,10H,4-5H2,2H3/t23-;;7-/m0.0/s1.

What are the key properties of (3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methyl 2-(3-bromo-4-fluorophenyl)-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate;methyl 2-[4-fluoro-3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate?

(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methyl 2-(3-bromo-4-fluorophenyl)-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate;methyl 2-[4-fluoro-3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate has a molecular weight of 979.80 g/mol, XLogP of 4.05, 6 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 2-(3-bromo-4-fluorophenyl)-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate;methyl 2-[4-fluoro-3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate is sourced from PubChem (CID 157130429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).