7-bromo-3-[3-[3-(6-methoxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]propyl]-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one;2,2,2-trifluoroacetic acid

C24H25BrF3N9O5 — CID 66725854

About 7-bromo-3-[3-[3-(6-methoxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]propyl]-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one;2,2,2-trifluoroacetic acid

7-bromo-3-[3-[3-(6-methoxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]propyl]-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one;2,2,2-trifluoroacetic acid (PubChem CID 66725854) has the molecular formula C24H25BrF3N9O5 and a molecular weight of 656.42 g/mol. Its IUPAC name is 7-bromo-3-[3-[3-(6-methoxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]propyl]-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 7-bromo-3-[3-[3-(6-methoxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]propyl]-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one;2,2,2-trifluoroacetic acid
• PubChem CID: 66725854
• Molecular Formula: C24H25BrF3N9O5
• Molecular Weight: 656.42 g/mol
• Exact Mass: 655.11
• IUPAC Name: 7-bromo-3-[3-[3-(6-methoxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]propyl]-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one;2,2,2-trifluoroacetic acid
• SMILES: CCCCCn1c2nc(Br)[nH]c2c(=O)n2c(CCCc3nc(-c4ccc(OC)nc4)no3)nnc12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H24BrN9O3.C2HF3O2/c1-3-4-5-11-31-19-17(26-21(23)27-19)20(33)32-14(28-29-22(31)32)7-6-8-16-25-18(30-35-16)13-9-10-15(34-2)24-12-13;3-2(4,5)1(6)7/h9-10,12H,3-8,11H2,1-2H3,(H,26,27);(H,6,7)
• InChIKey: XFBXVQKOWDLOKS-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 179.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.42
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-[3-[3-(6-methoxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]propyl]-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 7-bromo-3-[3-[3-(6-methoxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]propyl]-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one;2,2,2-trifluoroacetic acid (CID 66725854) is 7-bromo-3-[3-[3-(6-methoxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]propyl]-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 7-bromo-3-[3-[3-(6-methoxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]propyl]-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 7-bromo-3-[3-[3-(6-methoxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]propyl]-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one;2,2,2-trifluoroacetic acid is CCCCCn1c2nc(Br)[nH]c2c(=O)n2c(CCCc3nc(-c4ccc(OC)nc4)no3)nnc12.O=C(O)C(F)(F)F.

What is the InChIKey of 7-bromo-3-[3-[3-(6-methoxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]propyl]-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one;2,2,2-trifluoroacetic acid?

The InChIKey is XFBXVQKOWDLOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN9O3.C2HF3O2/c1-3-4-5-11-31-19-17(26-21(23)27-19)20(33)32-14(28-29-22(31)32)7-6-8-16-25-18(30-35-16)13-9-10-15(34-2)24-12-13;3-2(4,5)1(6)7/h9-10,12H,3-8,11H2,1-2H3,(H,26,27);(H,6,7).

What are the key properties of 7-bromo-3-[3-[3-(6-methoxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]propyl]-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one;2,2,2-trifluoroacetic acid?

7-bromo-3-[3-[3-(6-methoxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]propyl]-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one;2,2,2-trifluoroacetic acid has a molecular weight of 656.42 g/mol, XLogP of 3.98, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-3-[3-[3-(6-methoxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]propyl]-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66725854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).