2-[2-(6-azaspiro[2.5]octan-6-yl)-4-iodophenyl]-5-[6-(4,4-difluoropiperidin-1-yl)-4-methyl-2-pyridinyl]-1,3,4-oxadiazole

C26H28F2IN5O — CID 169238675

About 2-[2-(6-azaspiro[2.5]octan-6-yl)-4-iodophenyl]-5-[6-(4,4-difluoropiperidin-1-yl)-4-methyl-2-pyridinyl]-1,3,4-oxadiazole

2-[2-(6-azaspiro[2.5]octan-6-yl)-4-iodophenyl]-5-[6-(4,4-difluoropiperidin-1-yl)-4-methyl-2-pyridinyl]-1,3,4-oxadiazole (PubChem CID 169238675) has the molecular formula C26H28F2IN5O and a molecular weight of 591.44 g/mol. Its IUPAC name is 2-[2-(6-azaspiro[2.5]octan-6-yl)-4-iodophenyl]-5-[6-(4,4-difluoropiperidin-1-yl)-4-methyl-2-pyridinyl]-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-[2-(6-azaspiro[2.5]octan-6-yl)-4-iodophenyl]-5-[6-(4,4-difluoropiperidin-1-yl)-4-methyl-2-pyridinyl]-1,3,4-oxadiazole
• PubChem CID: 169238675
• Molecular Formula: C26H28F2IN5O
• Molecular Weight: 591.44 g/mol
• Exact Mass: 591.13
• IUPAC Name: 2-[2-(6-azaspiro[2.5]octan-6-yl)-4-iodophenyl]-5-[6-(4,4-difluoropiperidin-1-yl)-4-methyl-2-pyridinyl]-1,3,4-oxadiazole
• SMILES: Cc1cc(-c2nnc(-c3ccc(I)cc3N3CCC4(CC3)CC4)o2)nc(N2CCC(F)(F)CC2)c1
• InChI: InChI=1S/C26H28F2IN5O/c1-17-14-20(30-22(15-17)34-12-8-26(27,28)9-13-34)24-32-31-23(35-24)19-3-2-18(29)16-21(19)33-10-6-25(4-5-25)7-11-33/h2-3,14-16H,4-13H2,1H3
• InChIKey: NWNVRSNLQJJEJX-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 58.29 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.44
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(6-azaspiro[2.5]octan-6-yl)-4-iodophenyl]-5-[6-(4,4-difluoropiperidin-1-yl)-4-methyl-2-pyridinyl]-1,3,4-oxadiazole?

The IUPAC name of 2-[2-(6-azaspiro[2.5]octan-6-yl)-4-iodophenyl]-5-[6-(4,4-difluoropiperidin-1-yl)-4-methyl-2-pyridinyl]-1,3,4-oxadiazole (CID 169238675) is 2-[2-(6-azaspiro[2.5]octan-6-yl)-4-iodophenyl]-5-[6-(4,4-difluoropiperidin-1-yl)-4-methyl-2-pyridinyl]-1,3,4-oxadiazole.

What is the SMILES notation for 2-[2-(6-azaspiro[2.5]octan-6-yl)-4-iodophenyl]-5-[6-(4,4-difluoropiperidin-1-yl)-4-methyl-2-pyridinyl]-1,3,4-oxadiazole?

The canonical SMILES for 2-[2-(6-azaspiro[2.5]octan-6-yl)-4-iodophenyl]-5-[6-(4,4-difluoropiperidin-1-yl)-4-methyl-2-pyridinyl]-1,3,4-oxadiazole is Cc1cc(-c2nnc(-c3ccc(I)cc3N3CCC4(CC3)CC4)o2)nc(N2CCC(F)(F)CC2)c1.

What is the InChIKey of 2-[2-(6-azaspiro[2.5]octan-6-yl)-4-iodophenyl]-5-[6-(4,4-difluoropiperidin-1-yl)-4-methyl-2-pyridinyl]-1,3,4-oxadiazole?

The InChIKey is NWNVRSNLQJJEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2IN5O/c1-17-14-20(30-22(15-17)34-12-8-26(27,28)9-13-34)24-32-31-23(35-24)19-3-2-18(29)16-21(19)33-10-6-25(4-5-25)7-11-33/h2-3,14-16H,4-13H2,1H3.

What are the key properties of 2-[2-(6-azaspiro[2.5]octan-6-yl)-4-iodophenyl]-5-[6-(4,4-difluoropiperidin-1-yl)-4-methyl-2-pyridinyl]-1,3,4-oxadiazole?

2-[2-(6-azaspiro[2.5]octan-6-yl)-4-iodophenyl]-5-[6-(4,4-difluoropiperidin-1-yl)-4-methyl-2-pyridinyl]-1,3,4-oxadiazole has a molecular weight of 591.44 g/mol, XLogP of 6.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(6-azaspiro[2.5]octan-6-yl)-4-iodophenyl]-5-[6-(4,4-difluoropiperidin-1-yl)-4-methyl-2-pyridinyl]-1,3,4-oxadiazole is sourced from PubChem (CID 169238675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).