3-[[2-ethylsulfonyl-3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]propanenitrile

C18H15F3N8O2S — CID 177235933

About 3-[[2-ethylsulfonyl-3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]propanenitrile

3-[[2-ethylsulfonyl-3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]propanenitrile (PubChem CID 177235933) has the molecular formula C18H15F3N8O2S and a molecular weight of 464.43 g/mol. Its IUPAC name is 3-[[2-ethylsulfonyl-3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]propanenitrile.

Molecular Properties

• Compound Name: 3-[[2-ethylsulfonyl-3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]propanenitrile
• PubChem CID: 177235933
• Molecular Formula: C18H15F3N8O2S
• Molecular Weight: 464.43 g/mol
• Exact Mass: 464.10
• IUPAC Name: 3-[[2-ethylsulfonyl-3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]propanenitrile
• SMILES: CCS(=O)(=O)c1nn2c(NCCC#N)ccnc2c1-c1nc2cc(C(F)(F)F)ccn2n1
• InChI: InChI=1S/C18H15F3N8O2S/c1-2-32(30,31)17-14(16-24-8-4-12(29(16)27-17)23-7-3-6-22)15-25-13-10-11(18(19,20)21)5-9-28(13)26-15/h4-5,8-10,23H,2-3,7H2,1H3
• InChIKey: MORXXOYDDKLAQA-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 130.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.43
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-ethylsulfonyl-3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]propanenitrile?

The IUPAC name of 3-[[2-ethylsulfonyl-3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]propanenitrile (CID 177235933) is 3-[[2-ethylsulfonyl-3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]propanenitrile.

What is the SMILES notation for 3-[[2-ethylsulfonyl-3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]propanenitrile?

The canonical SMILES for 3-[[2-ethylsulfonyl-3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]propanenitrile is CCS(=O)(=O)c1nn2c(NCCC#N)ccnc2c1-c1nc2cc(C(F)(F)F)ccn2n1.

What is the InChIKey of 3-[[2-ethylsulfonyl-3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]propanenitrile?

The InChIKey is MORXXOYDDKLAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N8O2S/c1-2-32(30,31)17-14(16-24-8-4-12(29(16)27-17)23-7-3-6-22)15-25-13-10-11(18(19,20)21)5-9-28(13)26-15/h4-5,8-10,23H,2-3,7H2,1H3.

What are the key properties of 3-[[2-ethylsulfonyl-3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]propanenitrile?

3-[[2-ethylsulfonyl-3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]propanenitrile has a molecular weight of 464.43 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-ethylsulfonyl-3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]propanenitrile is sourced from PubChem (CID 177235933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).