methyl 2-[4-fluoro-3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate

C23H20FN5O4 — CID 123375360

About methyl 2-[4-fluoro-3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate

methyl 2-[4-fluoro-3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate (PubChem CID 123375360) has the molecular formula C23H20FN5O4 and a molecular weight of 449.44 g/mol. Its IUPAC name is methyl 2-[4-fluoro-3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[4-fluoro-3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate
• PubChem CID: 123375360
• Molecular Formula: C23H20FN5O4
• Molecular Weight: 449.44 g/mol
• Exact Mass: 449.15
• IUPAC Name: methyl 2-[4-fluoro-3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate
• SMILES: COC(=O)c1cc(-n2nccc2C)nc(-c2ccc(F)c(C#CC3(O)CCN(C)C3=O)c2)n1
• InChI: InChI=1S/C23H20FN5O4/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/h4-5,7,10,12-13,32H,9,11H2,1-3H3
• InChIKey: QVDBPCAVGDUXGC-UHFFFAOYSA-N
• XLogP: 1.51
• TPSA: 110.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.44
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-fluoro-3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate?

The IUPAC name of methyl 2-[4-fluoro-3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate (CID 123375360) is methyl 2-[4-fluoro-3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate.

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

The canonical SMILES for methyl 2-[4-fluoro-3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate is COC(=O)c1cc(-n2nccc2C)nc(-c2ccc(F)c(C#CC3(O)CCN(C)C3=O)c2)n1.

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

The InChIKey is QVDBPCAVGDUXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O4/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/h4-5,7,10,12-13,32H,9,11H2,1-3H3.

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

methyl 2-[4-fluoro-3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate has a molecular weight of 449.44 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-fluoro-3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-(5-methylpyrazol-1-yl)pyrimidine-4-carboxylate is sourced from PubChem (CID 123375360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).