2-(2,4-difluorophenyl)-1-[5-[2-(3,4-difluorophenyl)ethynyl]pyrazin-2-yl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol

C22H12F6N6O — CID 71622077

About 2-(2,4-difluorophenyl)-1-[5-[2-(3,4-difluorophenyl)ethynyl]pyrazin-2-yl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol

2-(2,4-difluorophenyl)-1-[5-[2-(3,4-difluorophenyl)ethynyl]pyrazin-2-yl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol (PubChem CID 71622077) has the molecular formula C22H12F6N6O and a molecular weight of 490.37 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1-[5-[2-(3,4-difluorophenyl)ethynyl]pyrazin-2-yl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol.

Molecular Properties

• Compound Name: 2-(2,4-difluorophenyl)-1-[5-[2-(3,4-difluorophenyl)ethynyl]pyrazin-2-yl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
• PubChem CID: 71622077
• Molecular Formula: C22H12F6N6O
• Molecular Weight: 490.37 g/mol
• Exact Mass: 490.10
• IUPAC Name: 2-(2,4-difluorophenyl)-1-[5-[2-(3,4-difluorophenyl)ethynyl]pyrazin-2-yl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
• SMILES: OC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1cnc(C#Cc2ccc(F)c(F)c2)cn1
• InChI: InChI=1S/C22H12F6N6O/c23-14-3-5-16(18(25)8-14)21(35,11-34-12-31-32-33-34)22(27,28)20-10-29-15(9-30-20)4-1-13-2-6-17(24)19(26)7-13/h2-3,5-10,12,35H,11H2
• InChIKey: PDDKDPHTKVDORV-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 89.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.37
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-1-[5-[2-(3,4-difluorophenyl)ethynyl]pyrazin-2-yl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?

The IUPAC name of 2-(2,4-difluorophenyl)-1-[5-[2-(3,4-difluorophenyl)ethynyl]pyrazin-2-yl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol (CID 71622077) is 2-(2,4-difluorophenyl)-1-[5-[2-(3,4-difluorophenyl)ethynyl]pyrazin-2-yl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol.

What is the SMILES notation for 2-(2,4-difluorophenyl)-1-[5-[2-(3,4-difluorophenyl)ethynyl]pyrazin-2-yl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?

The canonical SMILES for 2-(2,4-difluorophenyl)-1-[5-[2-(3,4-difluorophenyl)ethynyl]pyrazin-2-yl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol is OC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1cnc(C#Cc2ccc(F)c(F)c2)cn1.

What is the InChIKey of 2-(2,4-difluorophenyl)-1-[5-[2-(3,4-difluorophenyl)ethynyl]pyrazin-2-yl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?

The InChIKey is PDDKDPHTKVDORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F6N6O/c23-14-3-5-16(18(25)8-14)21(35,11-34-12-31-32-33-34)22(27,28)20-10-29-15(9-30-20)4-1-13-2-6-17(24)19(26)7-13/h2-3,5-10,12,35H,11H2.

What are the key properties of 2-(2,4-difluorophenyl)-1-[5-[2-(3,4-difluorophenyl)ethynyl]pyrazin-2-yl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?

2-(2,4-difluorophenyl)-1-[5-[2-(3,4-difluorophenyl)ethynyl]pyrazin-2-yl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol has a molecular weight of 490.37 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-difluorophenyl)-1-[5-[2-(3,4-difluorophenyl)ethynyl]pyrazin-2-yl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol is sourced from PubChem (CID 71622077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).