[1-[[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] hypofluorite

C17H14F7N5O — CID 145221169

About [1-[[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] hypofluorite

[1-[[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] hypofluorite (PubChem CID 145221169) has the molecular formula C17H14F7N5O and a molecular weight of 437.32 g/mol. Its IUPAC name is [1-[[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] hypofluorite.

Molecular Properties

• Compound Name: [1-[[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] hypofluorite
• PubChem CID: 145221169
• Molecular Formula: C17H14F7N5O
• Molecular Weight: 437.32 g/mol
• Exact Mass: 437.11
• IUPAC Name: [1-[[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] hypofluorite
• SMILES: CC(C)(OF)C(Nc1cc(C(F)F)nc2ncnn12)c1ccc(C(F)(F)F)c(F)c1
• InChI: InChI=1S/C17H14F7N5O/c1-16(2,30-24)13(8-3-4-9(10(18)5-8)17(21,22)23)28-12-6-11(14(19)20)27-15-25-7-26-29(12)15/h3-7,13-14,28H,1-2H3
• InChIKey: BDIYUBWYRSCLPH-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 64.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.32
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [1-[[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] hypofluorite?

The IUPAC name of [1-[[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] hypofluorite (CID 145221169) is [1-[[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] hypofluorite.

What is the SMILES notation for [1-[[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] hypofluorite?

The canonical SMILES for [1-[[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] hypofluorite is CC(C)(OF)C(Nc1cc(C(F)F)nc2ncnn12)c1ccc(C(F)(F)F)c(F)c1.

What is the InChIKey of [1-[[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] hypofluorite?

The InChIKey is BDIYUBWYRSCLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F7N5O/c1-16(2,30-24)13(8-3-4-9(10(18)5-8)17(21,22)23)28-12-6-11(14(19)20)27-15-25-7-26-29(12)15/h3-7,13-14,28H,1-2H3.

What are the key properties of [1-[[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] hypofluorite?

[1-[[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] hypofluorite has a molecular weight of 437.32 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] hypofluorite is sourced from PubChem (CID 145221169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).