3-[4-(1,1-difluoroprop-2-enoxy)phenyl]-5-[1-[[2-[3-(methoxymethyl)piperidin-1-yl]-4-pyridinyl]methyl]-5-methylpyrazol-3-yl]-1,2,4-oxadiazole

C28H30F2N6O3 — CID 90870480

About 3-[4-(1,1-difluoroprop-2-enoxy)phenyl]-5-[1-[[2-[3-(methoxymethyl)piperidin-1-yl]-4-pyridinyl]methyl]-5-methylpyrazol-3-yl]-1,2,4-oxadiazole

3-[4-(1,1-difluoroprop-2-enoxy)phenyl]-5-[1-[[2-[3-(methoxymethyl)piperidin-1-yl]-4-pyridinyl]methyl]-5-methylpyrazol-3-yl]-1,2,4-oxadiazole (PubChem CID 90870480) has the molecular formula C28H30F2N6O3 and a molecular weight of 536.58 g/mol. Its IUPAC name is 3-[4-(1,1-difluoroprop-2-enoxy)phenyl]-5-[1-[[2-[3-(methoxymethyl)piperidin-1-yl]-4-pyridinyl]methyl]-5-methylpyrazol-3-yl]-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 3-[4-(1,1-difluoroprop-2-enoxy)phenyl]-5-[1-[[2-[3-(methoxymethyl)piperidin-1-yl]-4-pyridinyl]methyl]-5-methylpyrazol-3-yl]-1,2,4-oxadiazole
• PubChem CID: 90870480
• Molecular Formula: C28H30F2N6O3
• Molecular Weight: 536.58 g/mol
• Exact Mass: 536.23
• IUPAC Name: 3-[4-(1,1-difluoroprop-2-enoxy)phenyl]-5-[1-[[2-[3-(methoxymethyl)piperidin-1-yl]-4-pyridinyl]methyl]-5-methylpyrazol-3-yl]-1,2,4-oxadiazole
• SMILES: C=CC(F)(F)Oc1ccc(-c2noc(-c3cc(C)n(Cc4ccnc(N5CCCC(COC)C5)c4)n3)n2)cc1
• InChI: InChI=1S/C28H30F2N6O3/c1-4-28(29,30)38-23-9-7-22(8-10-23)26-32-27(39-34-26)24-14-19(2)36(33-24)17-20-11-12-31-25(15-20)35-13-5-6-21(16-35)18-37-3/h4,7-12,14-15,21H,1,5-6,13,16-18H2,2-3H3
• InChIKey: COCYZPAIEVNTED-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 91.33 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.58
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,1-difluoroprop-2-enoxy)phenyl]-5-[1-[[2-[3-(methoxymethyl)piperidin-1-yl]-4-pyridinyl]methyl]-5-methylpyrazol-3-yl]-1,2,4-oxadiazole?

The IUPAC name of 3-[4-(1,1-difluoroprop-2-enoxy)phenyl]-5-[1-[[2-[3-(methoxymethyl)piperidin-1-yl]-4-pyridinyl]methyl]-5-methylpyrazol-3-yl]-1,2,4-oxadiazole (CID 90870480) is 3-[4-(1,1-difluoroprop-2-enoxy)phenyl]-5-[1-[[2-[3-(methoxymethyl)piperidin-1-yl]-4-pyridinyl]methyl]-5-methylpyrazol-3-yl]-1,2,4-oxadiazole.

What is the SMILES notation for 3-[4-(1,1-difluoroprop-2-enoxy)phenyl]-5-[1-[[2-[3-(methoxymethyl)piperidin-1-yl]-4-pyridinyl]methyl]-5-methylpyrazol-3-yl]-1,2,4-oxadiazole?

The canonical SMILES for 3-[4-(1,1-difluoroprop-2-enoxy)phenyl]-5-[1-[[2-[3-(methoxymethyl)piperidin-1-yl]-4-pyridinyl]methyl]-5-methylpyrazol-3-yl]-1,2,4-oxadiazole is C=CC(F)(F)Oc1ccc(-c2noc(-c3cc(C)n(Cc4ccnc(N5CCCC(COC)C5)c4)n3)n2)cc1.

What is the InChIKey of 3-[4-(1,1-difluoroprop-2-enoxy)phenyl]-5-[1-[[2-[3-(methoxymethyl)piperidin-1-yl]-4-pyridinyl]methyl]-5-methylpyrazol-3-yl]-1,2,4-oxadiazole?

The InChIKey is COCYZPAIEVNTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N6O3/c1-4-28(29,30)38-23-9-7-22(8-10-23)26-32-27(39-34-26)24-14-19(2)36(33-24)17-20-11-12-31-25(15-20)35-13-5-6-21(16-35)18-37-3/h4,7-12,14-15,21H,1,5-6,13,16-18H2,2-3H3.

What are the key properties of 3-[4-(1,1-difluoroprop-2-enoxy)phenyl]-5-[1-[[2-[3-(methoxymethyl)piperidin-1-yl]-4-pyridinyl]methyl]-5-methylpyrazol-3-yl]-1,2,4-oxadiazole?

3-[4-(1,1-difluoroprop-2-enoxy)phenyl]-5-[1-[[2-[3-(methoxymethyl)piperidin-1-yl]-4-pyridinyl]methyl]-5-methylpyrazol-3-yl]-1,2,4-oxadiazole has a molecular weight of 536.58 g/mol, XLogP of 5.37, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(1,1-difluoroprop-2-enoxy)phenyl]-5-[1-[[2-[3-(methoxymethyl)piperidin-1-yl]-4-pyridinyl]methyl]-5-methylpyrazol-3-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 90870480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).