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

C23H14F4IN5O2 — CID 134523884

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

4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(5-iodo-1,2,4-triazol-1-yl)propyl]-3-pyridinyl]oxy]benzonitrile (PubChem CID 134523884) has the molecular formula C23H14F4IN5O2 and a molecular weight of 595.29 g/mol. Its IUPAC name is 4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(5-iodo-1,2,4-triazol-1-yl)propyl]-3-pyridinyl]oxy]benzonitrile.

Molecular Properties

• Compound Name: 4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(5-iodo-1,2,4-triazol-1-yl)propyl]-3-pyridinyl]oxy]benzonitrile
• PubChem CID: 134523884
• Molecular Formula: C23H14F4IN5O2
• Molecular Weight: 595.29 g/mol
• Exact Mass: 595.01
• IUPAC Name: 4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(5-iodo-1,2,4-triazol-1-yl)propyl]-3-pyridinyl]oxy]benzonitrile
• SMILES: N#Cc1ccc(Oc2ccc(C(F)(F)C(O)(Cn3ncnc3I)c3ccc(F)cc3F)nc2)cc1
• InChI: InChI=1S/C23H14F4IN5O2/c24-15-3-7-18(19(25)9-15)22(34,12-33-21(28)31-13-32-33)23(26,27)20-8-6-17(11-30-20)35-16-4-1-14(10-29)2-5-16/h1-9,11,13,34H,12H2
• InChIKey: ATECBIFYQAKEDM-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 96.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.29
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', '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-iodo-1,2,4-triazol-1-yl)propyl]-3-pyridinyl]oxy]benzonitrile?

The IUPAC name of 4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(5-iodo-1,2,4-triazol-1-yl)propyl]-3-pyridinyl]oxy]benzonitrile (CID 134523884) is 4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(5-iodo-1,2,4-triazol-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-iodo-1,2,4-triazol-1-yl)propyl]-3-pyridinyl]oxy]benzonitrile?

The canonical SMILES for 4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(5-iodo-1,2,4-triazol-1-yl)propyl]-3-pyridinyl]oxy]benzonitrile is N#Cc1ccc(Oc2ccc(C(F)(F)C(O)(Cn3ncnc3I)c3ccc(F)cc3F)nc2)cc1.

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

The InChIKey is ATECBIFYQAKEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F4IN5O2/c24-15-3-7-18(19(25)9-15)22(34,12-33-21(28)31-13-32-33)23(26,27)20-8-6-17(11-30-20)35-16-4-1-14(10-29)2-5-16/h1-9,11,13,34H,12H2.

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

4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(5-iodo-1,2,4-triazol-1-yl)propyl]-3-pyridinyl]oxy]benzonitrile has a molecular weight of 595.29 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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-iodo-1,2,4-triazol-1-yl)propyl]-3-pyridinyl]oxy]benzonitrile is sourced from PubChem (CID 134523884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).