6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-(2-propan-2-yloxy-4-pyridinyl)phenyl]-3H-isoindol-1-one

C25H20F2N4O3 — CID 138597886

About 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-(2-propan-2-yloxy-4-pyridinyl)phenyl]-3H-isoindol-1-one

6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-(2-propan-2-yloxy-4-pyridinyl)phenyl]-3H-isoindol-1-one (PubChem CID 138597886) has the molecular formula C25H20F2N4O3 and a molecular weight of 462.46 g/mol. Its IUPAC name is 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-(2-propan-2-yloxy-4-pyridinyl)phenyl]-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-(2-propan-2-yloxy-4-pyridinyl)phenyl]-3H-isoindol-1-one
• PubChem CID: 138597886
• Molecular Formula: C25H20F2N4O3
• Molecular Weight: 462.46 g/mol
• Exact Mass: 462.15
• IUPAC Name: 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-(2-propan-2-yloxy-4-pyridinyl)phenyl]-3H-isoindol-1-one
• SMILES: CC(C)Oc1cc(-c2ccccc2N2Cc3ccc(-c4nnc(C(F)F)o4)cc3C2=O)ccn1
• InChI: InChI=1S/C25H20F2N4O3/c1-14(2)33-21-12-15(9-10-28-21)18-5-3-4-6-20(18)31-13-17-8-7-16(11-19(17)25(31)32)23-29-30-24(34-23)22(26)27/h3-12,14,22H,13H2,1-2H3
• InChIKey: PULPUQLDQKKIJZ-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 81.35 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.46
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-(2-propan-2-yloxy-4-pyridinyl)phenyl]-3H-isoindol-1-one?

The IUPAC name of 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-(2-propan-2-yloxy-4-pyridinyl)phenyl]-3H-isoindol-1-one (CID 138597886) is 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-(2-propan-2-yloxy-4-pyridinyl)phenyl]-3H-isoindol-1-one.

What is the SMILES notation for 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-(2-propan-2-yloxy-4-pyridinyl)phenyl]-3H-isoindol-1-one?

The canonical SMILES for 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-(2-propan-2-yloxy-4-pyridinyl)phenyl]-3H-isoindol-1-one is CC(C)Oc1cc(-c2ccccc2N2Cc3ccc(-c4nnc(C(F)F)o4)cc3C2=O)ccn1.

What is the InChIKey of 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-(2-propan-2-yloxy-4-pyridinyl)phenyl]-3H-isoindol-1-one?

The InChIKey is PULPUQLDQKKIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N4O3/c1-14(2)33-21-12-15(9-10-28-21)18-5-3-4-6-20(18)31-13-17-8-7-16(11-19(17)25(31)32)23-29-30-24(34-23)22(26)27/h3-12,14,22H,13H2,1-2H3.

What are the key properties of 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-(2-propan-2-yloxy-4-pyridinyl)phenyl]-3H-isoindol-1-one?

6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-(2-propan-2-yloxy-4-pyridinyl)phenyl]-3H-isoindol-1-one has a molecular weight of 462.46 g/mol, XLogP of 5.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-(2-propan-2-yloxy-4-pyridinyl)phenyl]-3H-isoindol-1-one is sourced from PubChem (CID 138597886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).