2-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-pyridin-2-ylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine

C25H16F6N2S2 — CID 101338868

About 2-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-pyridin-2-ylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine

2-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-pyridin-2-ylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine (PubChem CID 101338868) has the molecular formula C25H16F6N2S2 and a molecular weight of 522.54 g/mol. Its IUPAC name is 2-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-pyridin-2-ylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine.

Molecular Properties

• Compound Name: 2-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-pyridin-2-ylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine
• PubChem CID: 101338868
• Molecular Formula: C25H16F6N2S2
• Molecular Weight: 522.54 g/mol
• Exact Mass: 522.07
• IUPAC Name: 2-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-pyridin-2-ylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine
• SMILES: Cc1sc(-c2ccccn2)cc1C1=C(c2cc(-c3ccccn3)sc2C)C(F)(F)C(F)(F)C1(F)F
• InChI: InChI=1S/C25H16F6N2S2/c1-13-15(11-19(34-13)17-7-3-5-9-32-17)21-22(24(28,29)25(30,31)23(21,26)27)16-12-20(35-14(16)2)18-8-4-6-10-33-18/h3-12H,1-2H3
• InChIKey: MQHILHXIAXZQMJ-UHFFFAOYSA-N
• XLogP: 8.38
• TPSA: 25.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.54
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-pyridin-2-ylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine?

The IUPAC name of 2-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-pyridin-2-ylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine (CID 101338868) is 2-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-pyridin-2-ylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine.

What is the SMILES notation for 2-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-pyridin-2-ylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine?

The canonical SMILES for 2-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-pyridin-2-ylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine is Cc1sc(-c2ccccn2)cc1C1=C(c2cc(-c3ccccn3)sc2C)C(F)(F)C(F)(F)C1(F)F.

What is the InChIKey of 2-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-pyridin-2-ylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine?

The InChIKey is MQHILHXIAXZQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F6N2S2/c1-13-15(11-19(34-13)17-7-3-5-9-32-17)21-22(24(28,29)25(30,31)23(21,26)27)16-12-20(35-14(16)2)18-8-4-6-10-33-18/h3-12H,1-2H3.

What are the key properties of 2-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-pyridin-2-ylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine?

2-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-pyridin-2-ylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine has a molecular weight of 522.54 g/mol, XLogP of 8.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-pyridin-2-ylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine is sourced from PubChem (CID 101338868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).