1-[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methyl-3-thiophen-2-ylpropan-1-one

C19H21F2N5OS — CID 110235317

About 1-[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methyl-3-thiophen-2-ylpropan-1-one

1-[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methyl-3-thiophen-2-ylpropan-1-one (PubChem CID 110235317) has the molecular formula C19H21F2N5OS and a molecular weight of 405.47 g/mol. Its IUPAC name is 1-[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methyl-3-thiophen-2-ylpropan-1-one.

Molecular Properties

• Compound Name: 1-[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methyl-3-thiophen-2-ylpropan-1-one
• PubChem CID: 110235317
• Molecular Formula: C19H21F2N5OS
• Molecular Weight: 405.47 g/mol
• Exact Mass: 405.14
• IUPAC Name: 1-[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methyl-3-thiophen-2-ylpropan-1-one
• SMILES: CC(Cc1cccs1)C(=O)N1CCCC(c2cc(C(F)F)n3ncnc3n2)C1
• InChI: InChI=1S/C19H21F2N5OS/c1-12(8-14-5-3-7-28-14)18(27)25-6-2-4-13(10-25)15-9-16(17(20)21)26-19(24-15)22-11-23-26/h3,5,7,9,11-13,17H,2,4,6,8,10H2,1H3
• InChIKey: UIUBSVDVVSXVRA-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 63.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.47
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methyl-3-thiophen-2-ylpropan-1-one?

The IUPAC name of 1-[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methyl-3-thiophen-2-ylpropan-1-one (CID 110235317) is 1-[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methyl-3-thiophen-2-ylpropan-1-one.

What is the SMILES notation for 1-[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methyl-3-thiophen-2-ylpropan-1-one?

The canonical SMILES for 1-[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methyl-3-thiophen-2-ylpropan-1-one is CC(Cc1cccs1)C(=O)N1CCCC(c2cc(C(F)F)n3ncnc3n2)C1.

What is the InChIKey of 1-[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methyl-3-thiophen-2-ylpropan-1-one?

The InChIKey is UIUBSVDVVSXVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N5OS/c1-12(8-14-5-3-7-28-14)18(27)25-6-2-4-13(10-25)15-9-16(17(20)21)26-19(24-15)22-11-23-26/h3,5,7,9,11-13,17H,2,4,6,8,10H2,1H3.

What are the key properties of 1-[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methyl-3-thiophen-2-ylpropan-1-one?

1-[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methyl-3-thiophen-2-ylpropan-1-one has a molecular weight of 405.47 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methyl-3-thiophen-2-ylpropan-1-one is sourced from PubChem (CID 110235317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).