[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-methylamino]-5-[1-(oxetan-3-yl)piperidin-4-yl]phenyl] formate

C25H27F2N5O4 — CID 155729545

About [2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-methylamino]-5-[1-(oxetan-3-yl)piperidin-4-yl]phenyl] formate

[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-methylamino]-5-[1-(oxetan-3-yl)piperidin-4-yl]phenyl] formate (PubChem CID 155729545) has the molecular formula C25H27F2N5O4 and a molecular weight of 499.52 g/mol. Its IUPAC name is [2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-methylamino]-5-[1-(oxetan-3-yl)piperidin-4-yl]phenyl] formate.

Molecular Properties

• Compound Name: [2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-methylamino]-5-[1-(oxetan-3-yl)piperidin-4-yl]phenyl] formate
• PubChem CID: 155729545
• Molecular Formula: C25H27F2N5O4
• Molecular Weight: 499.52 g/mol
• Exact Mass: 499.20
• IUPAC Name: [2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-methylamino]-5-[1-(oxetan-3-yl)piperidin-4-yl]phenyl] formate
• SMILES: CN(Cc1ccc(-c2nnc(C(F)F)o2)cn1)c1ccc(C2CCN(C3COC3)CC2)cc1OC=O
• InChI: InChI=1S/C25H27F2N5O4/c1-31(12-19-4-2-18(11-28-19)24-29-30-25(36-24)23(26)27)21-5-3-17(10-22(21)35-15-33)16-6-8-32(9-7-16)20-13-34-14-20/h2-5,10-11,15-16,20,23H,6-9,12-14H2,1H3
• InChIKey: XOGQPSYIGALWAQ-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 93.82 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.52
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-methylamino]-5-[1-(oxetan-3-yl)piperidin-4-yl]phenyl] formate?

The IUPAC name of [2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-methylamino]-5-[1-(oxetan-3-yl)piperidin-4-yl]phenyl] formate (CID 155729545) is [2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-methylamino]-5-[1-(oxetan-3-yl)piperidin-4-yl]phenyl] formate.

What is the SMILES notation for [2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-methylamino]-5-[1-(oxetan-3-yl)piperidin-4-yl]phenyl] formate?

The canonical SMILES for [2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-methylamino]-5-[1-(oxetan-3-yl)piperidin-4-yl]phenyl] formate is CN(Cc1ccc(-c2nnc(C(F)F)o2)cn1)c1ccc(C2CCN(C3COC3)CC2)cc1OC=O.

What is the InChIKey of [2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-methylamino]-5-[1-(oxetan-3-yl)piperidin-4-yl]phenyl] formate?

The InChIKey is XOGQPSYIGALWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N5O4/c1-31(12-19-4-2-18(11-28-19)24-29-30-25(36-24)23(26)27)21-5-3-17(10-22(21)35-15-33)16-6-8-32(9-7-16)20-13-34-14-20/h2-5,10-11,15-16,20,23H,6-9,12-14H2,1H3.

What are the key properties of [2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-methylamino]-5-[1-(oxetan-3-yl)piperidin-4-yl]phenyl] formate?

[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-methylamino]-5-[1-(oxetan-3-yl)piperidin-4-yl]phenyl] formate has a molecular weight of 499.52 g/mol, XLogP of 3.82, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-methylamino]-5-[1-(oxetan-3-yl)piperidin-4-yl]phenyl] formate is sourced from PubChem (CID 155729545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).