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

C22H26N4O3 — CID 119347213

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

2-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)-(2-phenylethyl)amino]acetic acid (PubChem CID 119347213) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is 2-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)-(2-phenylethyl)amino]acetic acid.

Molecular Properties

• Compound Name: 2-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)-(2-phenylethyl)amino]acetic acid
• PubChem CID: 119347213
• Molecular Formula: C22H26N4O3
• Molecular Weight: 394.48 g/mol
• Exact Mass: 394.20
• IUPAC Name: 2-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)-(2-phenylethyl)amino]acetic acid
• SMILES: CCC(C)n1ncc2c(C(=O)N(CCc3ccccc3)CC(=O)O)cc(C)nc21
• InChI: InChI=1S/C22H26N4O3/c1-4-16(3)26-21-19(13-23-26)18(12-15(2)24-21)22(29)25(14-20(27)28)11-10-17-8-6-5-7-9-17/h5-9,12-13,16H,4,10-11,14H2,1-3H3,(H,27,28)
• InChIKey: PVOHPYKIDWKGLZ-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 88.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.48
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)-(2-phenylethyl)amino]acetic acid (CID 119347213) is 2-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)-(2-phenylethyl)amino]acetic acid.

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

The canonical SMILES for 2-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)-(2-phenylethyl)amino]acetic acid is CCC(C)n1ncc2c(C(=O)N(CCc3ccccc3)CC(=O)O)cc(C)nc21.

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

The InChIKey is PVOHPYKIDWKGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-4-16(3)26-21-19(13-23-26)18(12-15(2)24-21)22(29)25(14-20(27)28)11-10-17-8-6-5-7-9-17/h5-9,12-13,16H,4,10-11,14H2,1-3H3,(H,27,28).

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

2-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)-(2-phenylethyl)amino]acetic acid has a molecular weight of 394.48 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)-(2-phenylethyl)amino]acetic acid is sourced from PubChem (CID 119347213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).