1-butan-2-yl-5-(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile

C21H19FN2O4 — CID 19115976

About 1-butan-2-yl-5-(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile

1-butan-2-yl-5-(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 19115976) has the molecular formula C21H19FN2O4 and a molecular weight of 382.39 g/mol. Its IUPAC name is 1-butan-2-yl-5-(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-butan-2-yl-5-(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
• PubChem CID: 19115976
• Molecular Formula: C21H19FN2O4
• Molecular Weight: 382.39 g/mol
• Exact Mass: 382.13
• IUPAC Name: 1-butan-2-yl-5-(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
• SMILES: CCC(C)n1c(O)c(C(=O)c2oc3ccc(F)cc3c2C)c(C)c(C#N)c1=O
• InChI: InChI=1S/C21H19FN2O4/c1-5-10(2)24-20(26)15(9-23)11(3)17(21(24)27)18(25)19-12(4)14-8-13(22)6-7-16(14)28-19/h6-8,10,27H,5H2,1-4H3
• InChIKey: CPTAUAMRWADEKG-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 96.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.39
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-5-(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?

The IUPAC name of 1-butan-2-yl-5-(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (CID 19115976) is 1-butan-2-yl-5-(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.

What is the SMILES notation for 1-butan-2-yl-5-(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?

The canonical SMILES for 1-butan-2-yl-5-(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is CCC(C)n1c(O)c(C(=O)c2oc3ccc(F)cc3c2C)c(C)c(C#N)c1=O.

What is the InChIKey of 1-butan-2-yl-5-(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?

The InChIKey is CPTAUAMRWADEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O4/c1-5-10(2)24-20(26)15(9-23)11(3)17(21(24)27)18(25)19-12(4)14-8-13(22)6-7-16(14)28-19/h6-8,10,27H,5H2,1-4H3.

What are the key properties of 1-butan-2-yl-5-(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?

1-butan-2-yl-5-(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 382.39 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butan-2-yl-5-(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 19115976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).