tris(3-(2,2-difluorocyclopropyl)-6-[5-fluoro-6-(1,1,1-trifluoro-2-methylpropan-2-yl)oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine);methyl thiohypofluorite

C52H42F19N15O3S — CID 158390645

About tris(3-(2,2-difluorocyclopropyl)-6-[5-fluoro-6-(1,1,1-trifluoro-2-methylpropan-2-yl)oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine);methyl thiohypofluorite

tris(3-(2,2-difluorocyclopropyl)-6-[5-fluoro-6-(1,1,1-trifluoro-2-methylpropan-2-yl)oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine);methyl thiohypofluorite (PubChem CID 158390645) has the molecular formula C52H42F19N15O3S and a molecular weight of 1318.04 g/mol. Its IUPAC name is tris(3-(2,2-difluorocyclopropyl)-6-[5-fluoro-6-(1,1,1-trifluoro-2-methylpropan-2-yl)oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine);methyl thiohypofluorite.

Molecular Properties

• Compound Name: tris(3-(2,2-difluorocyclopropyl)-6-[5-fluoro-6-(1,1,1-trifluoro-2-methylpropan-2-yl)oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine);methyl thiohypofluorite
• PubChem CID: 158390645
• Molecular Formula: C52H42F19N15O3S
• Molecular Weight: 1318.04 g/mol
• Exact Mass: 1317.30
• IUPAC Name: tris(3-(2,2-difluorocyclopropyl)-6-[5-fluoro-6-(1,1,1-trifluoro-2-methylpropan-2-yl)oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine);methyl thiohypofluorite
• SMILES: CC(C)(Oc1ncc(-c2cn3c(C4CC4(F)F)nnc3cn2)cc1F)C(F)(F)F.CC(C)(Oc1ncc(-c2cn3c(C4CC4(F)F)nnc3cn2)cc1F)C(F)(F)F.CC(C)(Oc1ncc(-c2cn3c(C4CC4(F)F)nnc3cn2)cc1F)C(F)(F)F.CSF
• InChI: InChI=1S/3C17H13F6N5O.CH3FS/c3*1-15(2,17(21,22)23)29-14-10(18)3-8(5-25-14)11-7-28-12(6-24-11)26-27-13(28)9-4-16(9,19)20;1-3-2/h3*3,5-7,9H,4H2,1-2H3;1H3
• InChIKey: GWXPOCKFRNNPIS-UHFFFAOYSA-N
• XLogP: 13.74
• TPSA: 195.60 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1318.04
LogP ≤ 5	13.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of tris(3-(2,2-difluorocyclopropyl)-6-[5-fluoro-6-(1,1,1-trifluoro-2-methylpropan-2-yl)oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine);methyl thiohypofluorite?

The IUPAC name of tris(3-(2,2-difluorocyclopropyl)-6-[5-fluoro-6-(1,1,1-trifluoro-2-methylpropan-2-yl)oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine);methyl thiohypofluorite (CID 158390645) is tris(3-(2,2-difluorocyclopropyl)-6-[5-fluoro-6-(1,1,1-trifluoro-2-methylpropan-2-yl)oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine);methyl thiohypofluorite.

What is the SMILES notation for tris(3-(2,2-difluorocyclopropyl)-6-[5-fluoro-6-(1,1,1-trifluoro-2-methylpropan-2-yl)oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine);methyl thiohypofluorite?

The canonical SMILES for tris(3-(2,2-difluorocyclopropyl)-6-[5-fluoro-6-(1,1,1-trifluoro-2-methylpropan-2-yl)oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine);methyl thiohypofluorite is CC(C)(Oc1ncc(-c2cn3c(C4CC4(F)F)nnc3cn2)cc1F)C(F)(F)F.CC(C)(Oc1ncc(-c2cn3c(C4CC4(F)F)nnc3cn2)cc1F)C(F)(F)F.CC(C)(Oc1ncc(-c2cn3c(C4CC4(F)F)nnc3cn2)cc1F)C(F)(F)F.CSF.

What is the InChIKey of tris(3-(2,2-difluorocyclopropyl)-6-[5-fluoro-6-(1,1,1-trifluoro-2-methylpropan-2-yl)oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine);methyl thiohypofluorite?

The InChIKey is GWXPOCKFRNNPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/3C17H13F6N5O.CH3FS/c3*1-15(2,17(21,22)23)29-14-10(18)3-8(5-25-14)11-7-28-12(6-24-11)26-27-13(28)9-4-16(9,19)20;1-3-2/h3*3,5-7,9H,4H2,1-2H3;1H3.

What are the key properties of tris(3-(2,2-difluorocyclopropyl)-6-[5-fluoro-6-(1,1,1-trifluoro-2-methylpropan-2-yl)oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine);methyl thiohypofluorite?

tris(3-(2,2-difluorocyclopropyl)-6-[5-fluoro-6-(1,1,1-trifluoro-2-methylpropan-2-yl)oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine);methyl thiohypofluorite has a molecular weight of 1318.04 g/mol, XLogP of 13.74, 12 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tris(3-(2,2-difluorocyclopropyl)-6-[5-fluoro-6-(1,1,1-trifluoro-2-methylpropan-2-yl)oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine);methyl thiohypofluorite is sourced from PubChem (CID 158390645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).