5-but-3-enyl-2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]pyridine

C27H17F4N — CID 139857993

About 5-but-3-enyl-2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]pyridine

5-but-3-enyl-2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]pyridine (PubChem CID 139857993) has the molecular formula C27H17F4N and a molecular weight of 431.43 g/mol. Its IUPAC name is 5-but-3-enyl-2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]pyridine.

Molecular Properties

• Compound Name: 5-but-3-enyl-2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]pyridine
• PubChem CID: 139857993
• Molecular Formula: C27H17F4N
• Molecular Weight: 431.43 g/mol
• Exact Mass: 431.13
• IUPAC Name: 5-but-3-enyl-2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]pyridine
• SMILES: C=CCCc1ccc(-c2cc(F)c(C#Cc3ccc4c(F)c(F)ccc4c3)c(F)c2)nc1
• InChI: InChI=1S/C27H17F4N/c1-2-3-4-18-7-12-26(32-16-18)20-14-24(29)22(25(30)15-20)10-6-17-5-9-21-19(13-17)8-11-23(28)27(21)31/h2,5,7-9,11-16H,1,3-4H2
• InChIKey: VMBIHLBSRFEWOV-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 12.89 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.43
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-but-3-enyl-2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]pyridine?

The IUPAC name of 5-but-3-enyl-2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]pyridine (CID 139857993) is 5-but-3-enyl-2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]pyridine.

What is the SMILES notation for 5-but-3-enyl-2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]pyridine?

The canonical SMILES for 5-but-3-enyl-2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]pyridine is C=CCCc1ccc(-c2cc(F)c(C#Cc3ccc4c(F)c(F)ccc4c3)c(F)c2)nc1.

What is the InChIKey of 5-but-3-enyl-2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]pyridine?

The InChIKey is VMBIHLBSRFEWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17F4N/c1-2-3-4-18-7-12-26(32-16-18)20-14-24(29)22(25(30)15-20)10-6-17-5-9-21-19(13-17)8-11-23(28)27(21)31/h2,5,7-9,11-16H,1,3-4H2.

What are the key properties of 5-but-3-enyl-2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]pyridine?

5-but-3-enyl-2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]pyridine has a molecular weight of 431.43 g/mol, XLogP of 6.98, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-but-3-enyl-2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]pyridine is sourced from PubChem (CID 139857993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).