3-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]-2-methyl-3-phenylpropanoic acid

C22H26N4O3 — CID 120522210

About 3-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]-2-methyl-3-phenylpropanoic acid

3-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]-2-methyl-3-phenylpropanoic acid (PubChem CID 120522210) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is 3-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]-2-methyl-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 3-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]-2-methyl-3-phenylpropanoic acid
• PubChem CID: 120522210
• Molecular Formula: C22H26N4O3
• Molecular Weight: 394.48 g/mol
• Exact Mass: 394.20
• IUPAC Name: 3-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]-2-methyl-3-phenylpropanoic acid
• SMILES: CCC(C)n1ncc2c(C(=O)NC(c3ccccc3)C(C)C(=O)O)cc(C)nc21
• InChI: InChI=1S/C22H26N4O3/c1-5-14(3)26-20-18(12-23-26)17(11-13(2)24-20)21(27)25-19(15(4)22(28)29)16-9-7-6-8-10-16/h6-12,14-15,19H,5H2,1-4H3,(H,25,27)(H,28,29)
• InChIKey: GWIQJGLHMZNRJZ-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 97.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.48
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]-2-methyl-3-phenylpropanoic acid?

The IUPAC name of 3-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]-2-methyl-3-phenylpropanoic acid (CID 120522210) is 3-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]-2-methyl-3-phenylpropanoic acid.

What is the SMILES notation for 3-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]-2-methyl-3-phenylpropanoic acid?

The canonical SMILES for 3-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]-2-methyl-3-phenylpropanoic acid is CCC(C)n1ncc2c(C(=O)NC(c3ccccc3)C(C)C(=O)O)cc(C)nc21.

What is the InChIKey of 3-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]-2-methyl-3-phenylpropanoic acid?

The InChIKey is GWIQJGLHMZNRJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-5-14(3)26-20-18(12-23-26)17(11-13(2)24-20)21(27)25-19(15(4)22(28)29)16-9-7-6-8-10-16/h6-12,14-15,19H,5H2,1-4H3,(H,25,27)(H,28,29).

What are the key properties of 3-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]-2-methyl-3-phenylpropanoic acid?

3-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]-2-methyl-3-phenylpropanoic acid has a molecular weight of 394.48 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]-2-methyl-3-phenylpropanoic acid is sourced from PubChem (CID 120522210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).