5-[[3-[1-(dimethylamino)propan-2-yloxy]-5-ethyl-2-fluorophenyl]-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]methyl]-2-pyridin-2-yl-1,2,4-triazolidin-3-one

C30H35FN8O3 — CID 67097184

About 5-[[3-[1-(dimethylamino)propan-2-yloxy]-5-ethyl-2-fluorophenyl]-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]methyl]-2-pyridin-2-yl-1,2,4-triazolidin-3-one

5-[[3-[1-(dimethylamino)propan-2-yloxy]-5-ethyl-2-fluorophenyl]-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]methyl]-2-pyridin-2-yl-1,2,4-triazolidin-3-one (PubChem CID 67097184) has the molecular formula C30H35FN8O3 and a molecular weight of 574.66 g/mol. Its IUPAC name is 5-[[3-[1-(dimethylamino)propan-2-yloxy]-5-ethyl-2-fluorophenyl]-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]methyl]-2-pyridin-2-yl-1,2,4-triazolidin-3-one.

Molecular Properties

• Compound Name: 5-[[3-[1-(dimethylamino)propan-2-yloxy]-5-ethyl-2-fluorophenyl]-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]methyl]-2-pyridin-2-yl-1,2,4-triazolidin-3-one
• PubChem CID: 67097184
• Molecular Formula: C30H35FN8O3
• Molecular Weight: 574.66 g/mol
• Exact Mass: 574.28
• IUPAC Name: 5-[[3-[1-(dimethylamino)propan-2-yloxy]-5-ethyl-2-fluorophenyl]-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]methyl]-2-pyridin-2-yl-1,2,4-triazolidin-3-one
• SMILES: CCc1cc(OC(C)CN(C)C)c(F)c(C(Nc2ccc(-c3noc(C)n3)cc2)C2NC(=O)N(c3ccccn3)N2)c1
• InChI: InChI=1S/C30H35FN8O3/c1-6-20-15-23(26(31)24(16-20)41-18(2)17-38(4)5)27(29-35-30(40)39(36-29)25-9-7-8-14-32-25)34-22-12-10-21(11-13-22)28-33-19(3)42-37-28/h7-16,18,27,29,34,36H,6,17H2,1-5H3,(H,35,40)
• InChIKey: GWLIRORWUBFHMZ-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 120.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.66
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[1-(dimethylamino)propan-2-yloxy]-5-ethyl-2-fluorophenyl]-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]methyl]-2-pyridin-2-yl-1,2,4-triazolidin-3-one?

The IUPAC name of 5-[[3-[1-(dimethylamino)propan-2-yloxy]-5-ethyl-2-fluorophenyl]-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]methyl]-2-pyridin-2-yl-1,2,4-triazolidin-3-one (CID 67097184) is 5-[[3-[1-(dimethylamino)propan-2-yloxy]-5-ethyl-2-fluorophenyl]-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]methyl]-2-pyridin-2-yl-1,2,4-triazolidin-3-one.

What is the SMILES notation for 5-[[3-[1-(dimethylamino)propan-2-yloxy]-5-ethyl-2-fluorophenyl]-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]methyl]-2-pyridin-2-yl-1,2,4-triazolidin-3-one?

The canonical SMILES for 5-[[3-[1-(dimethylamino)propan-2-yloxy]-5-ethyl-2-fluorophenyl]-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]methyl]-2-pyridin-2-yl-1,2,4-triazolidin-3-one is CCc1cc(OC(C)CN(C)C)c(F)c(C(Nc2ccc(-c3noc(C)n3)cc2)C2NC(=O)N(c3ccccn3)N2)c1.

What is the InChIKey of 5-[[3-[1-(dimethylamino)propan-2-yloxy]-5-ethyl-2-fluorophenyl]-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]methyl]-2-pyridin-2-yl-1,2,4-triazolidin-3-one?

The InChIKey is GWLIRORWUBFHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN8O3/c1-6-20-15-23(26(31)24(16-20)41-18(2)17-38(4)5)27(29-35-30(40)39(36-29)25-9-7-8-14-32-25)34-22-12-10-21(11-13-22)28-33-19(3)42-37-28/h7-16,18,27,29,34,36H,6,17H2,1-5H3,(H,35,40).

What are the key properties of 5-[[3-[1-(dimethylamino)propan-2-yloxy]-5-ethyl-2-fluorophenyl]-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]methyl]-2-pyridin-2-yl-1,2,4-triazolidin-3-one?

5-[[3-[1-(dimethylamino)propan-2-yloxy]-5-ethyl-2-fluorophenyl]-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]methyl]-2-pyridin-2-yl-1,2,4-triazolidin-3-one has a molecular weight of 574.66 g/mol, XLogP of 4.68, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-[1-(dimethylamino)propan-2-yloxy]-5-ethyl-2-fluorophenyl]-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]methyl]-2-pyridin-2-yl-1,2,4-triazolidin-3-one is sourced from PubChem (CID 67097184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).