[1-(5-cyanopyrazin-2-yl)pyrazol-4-yl]methyl-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]carbamic acid

C21H18N6O5 — CID 134523695

About [1-(5-cyanopyrazin-2-yl)pyrazol-4-yl]methyl-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]carbamic acid

[1-(5-cyanopyrazin-2-yl)pyrazol-4-yl]methyl-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]carbamic acid (PubChem CID 134523695) has the molecular formula C21H18N6O5 and a molecular weight of 434.41 g/mol. Its IUPAC name is [1-(5-cyanopyrazin-2-yl)pyrazol-4-yl]methyl-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]carbamic acid.

Molecular Properties

• Compound Name: [1-(5-cyanopyrazin-2-yl)pyrazol-4-yl]methyl-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]carbamic acid
• PubChem CID: 134523695
• Molecular Formula: C21H18N6O5
• Molecular Weight: 434.41 g/mol
• Exact Mass: 434.13
• IUPAC Name: [1-(5-cyanopyrazin-2-yl)pyrazol-4-yl]methyl-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]carbamic acid
• SMILES: Cc1c([C@@H](O)CN(Cc2cnn(-c3cnc(C#N)cn3)c2)C(=O)O)ccc2c1COC2=O
• InChI: InChI=1S/C21H18N6O5/c1-12-15(2-3-16-17(12)11-32-20(16)29)18(28)10-26(21(30)31)8-13-5-25-27(9-13)19-7-23-14(4-22)6-24-19/h2-3,5-7,9,18,28H,8,10-11H2,1H3,(H,30,31)/t18-/m0/s1
• InChIKey: CULRQVALFQNFFO-SFHVURJKSA-N
• XLogP: 1.73
• TPSA: 154.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.41
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [1-(5-cyanopyrazin-2-yl)pyrazol-4-yl]methyl-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]carbamic acid?

The IUPAC name of [1-(5-cyanopyrazin-2-yl)pyrazol-4-yl]methyl-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]carbamic acid (CID 134523695) is [1-(5-cyanopyrazin-2-yl)pyrazol-4-yl]methyl-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]carbamic acid.

What is the SMILES notation for [1-(5-cyanopyrazin-2-yl)pyrazol-4-yl]methyl-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]carbamic acid?

The canonical SMILES for [1-(5-cyanopyrazin-2-yl)pyrazol-4-yl]methyl-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]carbamic acid is Cc1c([C@@H](O)CN(Cc2cnn(-c3cnc(C#N)cn3)c2)C(=O)O)ccc2c1COC2=O.

What is the InChIKey of [1-(5-cyanopyrazin-2-yl)pyrazol-4-yl]methyl-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]carbamic acid?

The InChIKey is CULRQVALFQNFFO-SFHVURJKSA-N. The full InChI is InChI=1S/C21H18N6O5/c1-12-15(2-3-16-17(12)11-32-20(16)29)18(28)10-26(21(30)31)8-13-5-25-27(9-13)19-7-23-14(4-22)6-24-19/h2-3,5-7,9,18,28H,8,10-11H2,1H3,(H,30,31)/t18-/m0/s1.

What are the key properties of [1-(5-cyanopyrazin-2-yl)pyrazol-4-yl]methyl-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]carbamic acid?

[1-(5-cyanopyrazin-2-yl)pyrazol-4-yl]methyl-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]carbamic acid has a molecular weight of 434.41 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(5-cyanopyrazin-2-yl)pyrazol-4-yl]methyl-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]carbamic acid is sourced from PubChem (CID 134523695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).