4-[[2-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)acetyl]amino]-N-(2-methylbut-3-yn-2-yl)pyridine-2-carboxamide

C21H27N5O2 — CID 139347832

About 4-[[2-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)acetyl]amino]-N-(2-methylbut-3-yn-2-yl)pyridine-2-carboxamide

4-[[2-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)acetyl]amino]-N-(2-methylbut-3-yn-2-yl)pyridine-2-carboxamide (PubChem CID 139347832) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 4-[[2-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)acetyl]amino]-N-(2-methylbut-3-yn-2-yl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[[2-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)acetyl]amino]-N-(2-methylbut-3-yn-2-yl)pyridine-2-carboxamide
• PubChem CID: 139347832
• Molecular Formula: C21H27N5O2
• Molecular Weight: 381.48 g/mol
• Exact Mass: 381.22
• IUPAC Name: 4-[[2-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)acetyl]amino]-N-(2-methylbut-3-yn-2-yl)pyridine-2-carboxamide
• SMILES: C#CC(C)(C)NC(=O)c1cc(NC(=O)Cc2c(C)nn(C(C)C)c2C)ccn1
• InChI: InChI=1S/C21H27N5O2/c1-8-21(6,7)24-20(28)18-11-16(9-10-22-18)23-19(27)12-17-14(4)25-26(13(2)3)15(17)5/h1,9-11,13H,12H2,2-7H3,(H,24,28)(H,22,23,27)
• InChIKey: GKNDHLIDRWODKC-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.48
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)acetyl]amino]-N-(2-methylbut-3-yn-2-yl)pyridine-2-carboxamide?

The IUPAC name of 4-[[2-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)acetyl]amino]-N-(2-methylbut-3-yn-2-yl)pyridine-2-carboxamide (CID 139347832) is 4-[[2-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)acetyl]amino]-N-(2-methylbut-3-yn-2-yl)pyridine-2-carboxamide.

What is the SMILES notation for 4-[[2-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)acetyl]amino]-N-(2-methylbut-3-yn-2-yl)pyridine-2-carboxamide?

The canonical SMILES for 4-[[2-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)acetyl]amino]-N-(2-methylbut-3-yn-2-yl)pyridine-2-carboxamide is C#CC(C)(C)NC(=O)c1cc(NC(=O)Cc2c(C)nn(C(C)C)c2C)ccn1.

What is the InChIKey of 4-[[2-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)acetyl]amino]-N-(2-methylbut-3-yn-2-yl)pyridine-2-carboxamide?

The InChIKey is GKNDHLIDRWODKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-8-21(6,7)24-20(28)18-11-16(9-10-22-18)23-19(27)12-17-14(4)25-26(13(2)3)15(17)5/h1,9-11,13H,12H2,2-7H3,(H,24,28)(H,22,23,27).

What are the key properties of 4-[[2-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)acetyl]amino]-N-(2-methylbut-3-yn-2-yl)pyridine-2-carboxamide?

4-[[2-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)acetyl]amino]-N-(2-methylbut-3-yn-2-yl)pyridine-2-carboxamide has a molecular weight of 381.48 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)acetyl]amino]-N-(2-methylbut-3-yn-2-yl)pyridine-2-carboxamide is sourced from PubChem (CID 139347832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).