3-[difluoro(iodomethoxy)methyl]-6-[6-(1,1,1-trifluoro-2-methylpropan-2-yl)oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine

C16H13F5IN5O2 — CID 163724544

About 3-[difluoro(iodomethoxy)methyl]-6-[6-(1,1,1-trifluoro-2-methylpropan-2-yl)oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine

3-[difluoro(iodomethoxy)methyl]-6-[6-(1,1,1-trifluoro-2-methylpropan-2-yl)oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 163724544) has the molecular formula C16H13F5IN5O2 and a molecular weight of 529.21 g/mol. Its IUPAC name is 3-[difluoro(iodomethoxy)methyl]-6-[6-(1,1,1-trifluoro-2-methylpropan-2-yl)oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

• Compound Name: 3-[difluoro(iodomethoxy)methyl]-6-[6-(1,1,1-trifluoro-2-methylpropan-2-yl)oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine
• PubChem CID: 163724544
• Molecular Formula: C16H13F5IN5O2
• Molecular Weight: 529.21 g/mol
• Exact Mass: 529.00
• IUPAC Name: 3-[difluoro(iodomethoxy)methyl]-6-[6-(1,1,1-trifluoro-2-methylpropan-2-yl)oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine
• SMILES: CC(C)(Oc1ccc(-c2cn3c(C(F)(F)OCI)nnc3cn2)cn1)C(F)(F)F
• InChI: InChI=1S/C16H13F5IN5O2/c1-14(2,16(19,20)21)29-12-4-3-9(5-24-12)10-7-27-11(6-23-10)25-26-13(27)15(17,18)28-8-22/h3-7H,8H2,1-2H3
• InChIKey: KULWNSGTGUBVST-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 74.43 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.21
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[difluoro(iodomethoxy)methyl]-6-[6-(1,1,1-trifluoro-2-methylpropan-2-yl)oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine?

The IUPAC name of 3-[difluoro(iodomethoxy)methyl]-6-[6-(1,1,1-trifluoro-2-methylpropan-2-yl)oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine (CID 163724544) is 3-[difluoro(iodomethoxy)methyl]-6-[6-(1,1,1-trifluoro-2-methylpropan-2-yl)oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine.

What is the SMILES notation for 3-[difluoro(iodomethoxy)methyl]-6-[6-(1,1,1-trifluoro-2-methylpropan-2-yl)oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine?

The canonical SMILES for 3-[difluoro(iodomethoxy)methyl]-6-[6-(1,1,1-trifluoro-2-methylpropan-2-yl)oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine is CC(C)(Oc1ccc(-c2cn3c(C(F)(F)OCI)nnc3cn2)cn1)C(F)(F)F.

What is the InChIKey of 3-[difluoro(iodomethoxy)methyl]-6-[6-(1,1,1-trifluoro-2-methylpropan-2-yl)oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine?

The InChIKey is KULWNSGTGUBVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F5IN5O2/c1-14(2,16(19,20)21)29-12-4-3-9(5-24-12)10-7-27-11(6-23-10)25-26-13(27)15(17,18)28-8-22/h3-7H,8H2,1-2H3.

What are the key properties of 3-[difluoro(iodomethoxy)methyl]-6-[6-(1,1,1-trifluoro-2-methylpropan-2-yl)oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine?

3-[difluoro(iodomethoxy)methyl]-6-[6-(1,1,1-trifluoro-2-methylpropan-2-yl)oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 529.21 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[difluoro(iodomethoxy)methyl]-6-[6-(1,1,1-trifluoro-2-methylpropan-2-yl)oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 163724544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).