2-[6-[[4-[3-[1-(1-cyclobutylazetidin-3-yl)piperidin-4-yl]phenyl]triazol-1-yl]methyl]-5-fluoro-3-pyridinyl]-5-(difluoromethyl)-1,3,4-oxadiazole

C₂₉H₃₁F₃N₈O — CID 169024295

About 2-[6-[[4-[3-[1-(1-cyclobutylazetidin-3-yl)piperidin-4-yl]phenyl]triazol-1-yl]methyl]-5-fluoro-3-pyridinyl]-5-(difluoromethyl)-1,3,4-oxadiazole

2-[6-[[4-[3-[1-(1-cyclobutylazetidin-3-yl)piperidin-4-yl]phenyl]triazol-1-yl]methyl]-5-fluoro-3-pyridinyl]-5-(difluoromethyl)-1,3,4-oxadiazole (PubChem CID 169024295) has the molecular formula C₂₉H₃₁F₃N₈O and a molecular weight of 564.62 g/mol. Its IUPAC name is 2-[6-[[4-[3-[1-(1-cyclobutylazetidin-3-yl)piperidin-4-yl]phenyl]triazol-1-yl]methyl]-5-fluoro-3-pyridinyl]-5-(difluoromethyl)-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-[6-[[4-[3-[1-(1-cyclobutylazetidin-3-yl)piperidin-4-yl]phenyl]triazol-1-yl]methyl]-5-fluoro-3-pyridinyl]-5-(difluoromethyl)-1,3,4-oxadiazole
• PubChem CID: 169024295
• Molecular Formula: C₂₉H₃₁F₃N₈O
• Molecular Weight: 564.62 g/mol
• Exact Mass: 564.26
• IUPAC Name: 2-[6-[[4-[3-[1-(1-cyclobutylazetidin-3-yl)piperidin-4-yl]phenyl]triazol-1-yl]methyl]-5-fluoro-3-pyridinyl]-5-(difluoromethyl)-1,3,4-oxadiazole
• SMILES: Fc1cc(-c2nnc(C(F)F)o2)cnc1Cn1cc(-c2cccc(C3CCN(C4CN(C5CCC5)C4)CC3)c2)nn1
• InChI: InChI=1S/C29H31F3N8O/c30-24-12-21(28-35-36-29(41-28)27(31)32)13-33-26(24)17-40-16-25(34-37-40)20-4-1-3-19(11-20)18-7-9-38(10-8-18)23-14-39(15-23)22-5-2-6-22/h1,3-4,11-13,16,18,22-23,27H,2,5-10,14-15,17H2
• InChIKey: BKJBZLUGAVPBQC-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 89.00 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.62
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[4-[3-[1-(1-cyclobutylazetidin-3-yl)piperidin-4-yl]phenyl]triazol-1-yl]methyl]-5-fluoro-3-pyridinyl]-5-(difluoromethyl)-1,3,4-oxadiazole?

The IUPAC name of 2-[6-[[4-[3-[1-(1-cyclobutylazetidin-3-yl)piperidin-4-yl]phenyl]triazol-1-yl]methyl]-5-fluoro-3-pyridinyl]-5-(difluoromethyl)-1,3,4-oxadiazole (CID 169024295) is 2-[6-[[4-[3-[1-(1-cyclobutylazetidin-3-yl)piperidin-4-yl]phenyl]triazol-1-yl]methyl]-5-fluoro-3-pyridinyl]-5-(difluoromethyl)-1,3,4-oxadiazole.

What is the SMILES notation for 2-[6-[[4-[3-[1-(1-cyclobutylazetidin-3-yl)piperidin-4-yl]phenyl]triazol-1-yl]methyl]-5-fluoro-3-pyridinyl]-5-(difluoromethyl)-1,3,4-oxadiazole?

The canonical SMILES for 2-[6-[[4-[3-[1-(1-cyclobutylazetidin-3-yl)piperidin-4-yl]phenyl]triazol-1-yl]methyl]-5-fluoro-3-pyridinyl]-5-(difluoromethyl)-1,3,4-oxadiazole is Fc1cc(-c2nnc(C(F)F)o2)cnc1Cn1cc(-c2cccc(C3CCN(C4CN(C5CCC5)C4)CC3)c2)nn1.

What is the InChIKey of 2-[6-[[4-[3-[1-(1-cyclobutylazetidin-3-yl)piperidin-4-yl]phenyl]triazol-1-yl]methyl]-5-fluoro-3-pyridinyl]-5-(difluoromethyl)-1,3,4-oxadiazole?

The InChIKey is BKJBZLUGAVPBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N8O/c30-24-12-21(28-35-36-29(41-28)27(31)32)13-33-26(24)17-40-16-25(34-37-40)20-4-1-3-19(11-20)18-7-9-38(10-8-18)23-14-39(15-23)22-5-2-6-22/h1,3-4,11-13,16,18,22-23,27H,2,5-10,14-15,17H2.

What are the key properties of 2-[6-[[4-[3-[1-(1-cyclobutylazetidin-3-yl)piperidin-4-yl]phenyl]triazol-1-yl]methyl]-5-fluoro-3-pyridinyl]-5-(difluoromethyl)-1,3,4-oxadiazole?

2-[6-[[4-[3-[1-(1-cyclobutylazetidin-3-yl)piperidin-4-yl]phenyl]triazol-1-yl]methyl]-5-fluoro-3-pyridinyl]-5-(difluoromethyl)-1,3,4-oxadiazole has a molecular weight of 564.62 g/mol, XLogP of 4.93, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[4-[3-[1-(1-cyclobutylazetidin-3-yl)piperidin-4-yl]phenyl]triazol-1-yl]methyl]-5-fluoro-3-pyridinyl]-5-(difluoromethyl)-1,3,4-oxadiazole is sourced from PubChem (CID 169024295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 169024295 — identifiers, structure, computed properties (public domain)

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