4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(5-sulfanyl-2,5-dihydrotetrazol-1-yl)propyl]-3-pyridinyl]oxy]benzonitrile

C22H16F4N6O2S — CID 123542030

About 4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(5-sulfanyl-2,5-dihydrotetrazol-1-yl)propyl]-3-pyridinyl]oxy]benzonitrile

4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(5-sulfanyl-2,5-dihydrotetrazol-1-yl)propyl]-3-pyridinyl]oxy]benzonitrile (PubChem CID 123542030) has the molecular formula C22H16F4N6O2S and a molecular weight of 504.47 g/mol. Its IUPAC name is 4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(5-sulfanyl-2,5-dihydrotetrazol-1-yl)propyl]-3-pyridinyl]oxy]benzonitrile.

Molecular Properties

• Compound Name: 4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(5-sulfanyl-2,5-dihydrotetrazol-1-yl)propyl]-3-pyridinyl]oxy]benzonitrile
• PubChem CID: 123542030
• Molecular Formula: C22H16F4N6O2S
• Molecular Weight: 504.47 g/mol
• Exact Mass: 504.10
• IUPAC Name: 4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(5-sulfanyl-2,5-dihydrotetrazol-1-yl)propyl]-3-pyridinyl]oxy]benzonitrile
• SMILES: N#Cc1ccc(Oc2ccc(C(F)(F)C(O)(CN3NN=NC3S)c3ccc(F)cc3F)nc2)cc1
• InChI: InChI=1S/C22H16F4N6O2S/c23-14-3-7-17(18(24)9-14)21(33,12-32-20(35)29-30-31-32)22(25,26)19-8-6-16(11-28-19)34-15-4-1-13(10-27)2-5-15/h1-9,11,20,33,35H,12H2,(H,29,31)
• InChIKey: NRZNGIJBSGHIOV-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 106.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.47
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(5-sulfanyl-2,5-dihydrotetrazol-1-yl)propyl]-3-pyridinyl]oxy]benzonitrile?

The IUPAC name of 4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(5-sulfanyl-2,5-dihydrotetrazol-1-yl)propyl]-3-pyridinyl]oxy]benzonitrile (CID 123542030) is 4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(5-sulfanyl-2,5-dihydrotetrazol-1-yl)propyl]-3-pyridinyl]oxy]benzonitrile.

What is the SMILES notation for 4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(5-sulfanyl-2,5-dihydrotetrazol-1-yl)propyl]-3-pyridinyl]oxy]benzonitrile?

The canonical SMILES for 4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(5-sulfanyl-2,5-dihydrotetrazol-1-yl)propyl]-3-pyridinyl]oxy]benzonitrile is N#Cc1ccc(Oc2ccc(C(F)(F)C(O)(CN3NN=NC3S)c3ccc(F)cc3F)nc2)cc1.

What is the InChIKey of 4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(5-sulfanyl-2,5-dihydrotetrazol-1-yl)propyl]-3-pyridinyl]oxy]benzonitrile?

The InChIKey is NRZNGIJBSGHIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4N6O2S/c23-14-3-7-17(18(24)9-14)21(33,12-32-20(35)29-30-31-32)22(25,26)19-8-6-16(11-28-19)34-15-4-1-13(10-27)2-5-15/h1-9,11,20,33,35H,12H2,(H,29,31).

What are the key properties of 4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(5-sulfanyl-2,5-dihydrotetrazol-1-yl)propyl]-3-pyridinyl]oxy]benzonitrile?

4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(5-sulfanyl-2,5-dihydrotetrazol-1-yl)propyl]-3-pyridinyl]oxy]benzonitrile has a molecular weight of 504.47 g/mol, XLogP of 4.40, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(5-sulfanyl-2,5-dihydrotetrazol-1-yl)propyl]-3-pyridinyl]oxy]benzonitrile is sourced from PubChem (CID 123542030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).