2-(difluoromethyl)-5-[6-[[5-[2-(3-methylphenyl)ethynyl]-3-pyridinyl]oxymethyl]-3-pyridinyl]-1,3,4-oxadiazole

C23H16F2N4O2 — CID 178145906

About 2-(difluoromethyl)-5-[6-[[5-[2-(3-methylphenyl)ethynyl]-3-pyridinyl]oxymethyl]-3-pyridinyl]-1,3,4-oxadiazole

2-(difluoromethyl)-5-[6-[[5-[2-(3-methylphenyl)ethynyl]-3-pyridinyl]oxymethyl]-3-pyridinyl]-1,3,4-oxadiazole (PubChem CID 178145906) has the molecular formula C23H16F2N4O2 and a molecular weight of 418.40 g/mol. Its IUPAC name is 2-(difluoromethyl)-5-[6-[[5-[2-(3-methylphenyl)ethynyl]-3-pyridinyl]oxymethyl]-3-pyridinyl]-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-(difluoromethyl)-5-[6-[[5-[2-(3-methylphenyl)ethynyl]-3-pyridinyl]oxymethyl]-3-pyridinyl]-1,3,4-oxadiazole
• PubChem CID: 178145906
• Molecular Formula: C23H16F2N4O2
• Molecular Weight: 418.40 g/mol
• Exact Mass: 418.12
• IUPAC Name: 2-(difluoromethyl)-5-[6-[[5-[2-(3-methylphenyl)ethynyl]-3-pyridinyl]oxymethyl]-3-pyridinyl]-1,3,4-oxadiazole
• SMILES: Cc1cccc(C#Cc2cncc(OCc3ccc(-c4nnc(C(F)F)o4)cn3)c2)c1
• InChI: InChI=1S/C23H16F2N4O2/c1-15-3-2-4-16(9-15)5-6-17-10-20(13-26-11-17)30-14-19-8-7-18(12-27-19)22-28-29-23(31-22)21(24)25/h2-4,7-13,21H,14H2,1H3
• InChIKey: XYLFIDITCCTJRS-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 73.93 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.40
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-5-[6-[[5-[2-(3-methylphenyl)ethynyl]-3-pyridinyl]oxymethyl]-3-pyridinyl]-1,3,4-oxadiazole?

The IUPAC name of 2-(difluoromethyl)-5-[6-[[5-[2-(3-methylphenyl)ethynyl]-3-pyridinyl]oxymethyl]-3-pyridinyl]-1,3,4-oxadiazole (CID 178145906) is 2-(difluoromethyl)-5-[6-[[5-[2-(3-methylphenyl)ethynyl]-3-pyridinyl]oxymethyl]-3-pyridinyl]-1,3,4-oxadiazole.

What is the SMILES notation for 2-(difluoromethyl)-5-[6-[[5-[2-(3-methylphenyl)ethynyl]-3-pyridinyl]oxymethyl]-3-pyridinyl]-1,3,4-oxadiazole?

The canonical SMILES for 2-(difluoromethyl)-5-[6-[[5-[2-(3-methylphenyl)ethynyl]-3-pyridinyl]oxymethyl]-3-pyridinyl]-1,3,4-oxadiazole is Cc1cccc(C#Cc2cncc(OCc3ccc(-c4nnc(C(F)F)o4)cn3)c2)c1.

What is the InChIKey of 2-(difluoromethyl)-5-[6-[[5-[2-(3-methylphenyl)ethynyl]-3-pyridinyl]oxymethyl]-3-pyridinyl]-1,3,4-oxadiazole?

The InChIKey is XYLFIDITCCTJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F2N4O2/c1-15-3-2-4-16(9-15)5-6-17-10-20(13-26-11-17)30-14-19-8-7-18(12-27-19)22-28-29-23(31-22)21(24)25/h2-4,7-13,21H,14H2,1H3.

What are the key properties of 2-(difluoromethyl)-5-[6-[[5-[2-(3-methylphenyl)ethynyl]-3-pyridinyl]oxymethyl]-3-pyridinyl]-1,3,4-oxadiazole?

2-(difluoromethyl)-5-[6-[[5-[2-(3-methylphenyl)ethynyl]-3-pyridinyl]oxymethyl]-3-pyridinyl]-1,3,4-oxadiazole has a molecular weight of 418.40 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(difluoromethyl)-5-[6-[[5-[2-(3-methylphenyl)ethynyl]-3-pyridinyl]oxymethyl]-3-pyridinyl]-1,3,4-oxadiazole is sourced from PubChem (CID 178145906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).