4-(2,5-dimethylpyrrol-1-yl)-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]butan-1-one

C21H27N5O — CID 121238837

About 4-(2,5-dimethylpyrrol-1-yl)-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]butan-1-one

4-(2,5-dimethylpyrrol-1-yl)-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]butan-1-one (PubChem CID 121238837) has the molecular formula C21H27N5O and a molecular weight of 365.48 g/mol. Its IUPAC name is 4-(2,5-dimethylpyrrol-1-yl)-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]butan-1-one.

Molecular Properties

• Compound Name: 4-(2,5-dimethylpyrrol-1-yl)-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]butan-1-one
• PubChem CID: 121238837
• Molecular Formula: C21H27N5O
• Molecular Weight: 365.48 g/mol
• Exact Mass: 365.22
• IUPAC Name: 4-(2,5-dimethylpyrrol-1-yl)-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]butan-1-one
• SMILES: Cc1ccc(C)n1CCCC(=O)N1CCCC(c2nnc3ccccn23)C1
• InChI: InChI=1S/C21H27N5O/c1-16-10-11-17(2)25(16)14-6-9-20(27)24-12-5-7-18(15-24)21-23-22-19-8-3-4-13-26(19)21/h3-4,8,10-11,13,18H,5-7,9,12,14-15H2,1-2H3
• InChIKey: PZVJDDWHQMUPMP-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 55.43 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	365.48
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylpyrrol-1-yl)-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]butan-1-one?

The IUPAC name of 4-(2,5-dimethylpyrrol-1-yl)-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]butan-1-one (CID 121238837) is 4-(2,5-dimethylpyrrol-1-yl)-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]butan-1-one.

What is the SMILES notation for 4-(2,5-dimethylpyrrol-1-yl)-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]butan-1-one?

The canonical SMILES for 4-(2,5-dimethylpyrrol-1-yl)-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]butan-1-one is Cc1ccc(C)n1CCCC(=O)N1CCCC(c2nnc3ccccn23)C1.

What is the InChIKey of 4-(2,5-dimethylpyrrol-1-yl)-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]butan-1-one?

The InChIKey is PZVJDDWHQMUPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O/c1-16-10-11-17(2)25(16)14-6-9-20(27)24-12-5-7-18(15-24)21-23-22-19-8-3-4-13-26(19)21/h3-4,8,10-11,13,18H,5-7,9,12,14-15H2,1-2H3.

What are the key properties of 4-(2,5-dimethylpyrrol-1-yl)-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]butan-1-one?

4-(2,5-dimethylpyrrol-1-yl)-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]butan-1-one has a molecular weight of 365.48 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,5-dimethylpyrrol-1-yl)-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 121238837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).