deuterium monohydride;4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-3-pyridinyl]oxy]benzonitrile;4-[[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]oxy]benzonitrile;methane

C45H33F8N7O4 — CID 159486155

About deuterium monohydride;4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-3-pyridinyl]oxy]benzonitrile;4-[[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]oxy]benzonitrile;methane

deuterium monohydride;4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-3-pyridinyl]oxy]benzonitrile;4-[[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]oxy]benzonitrile;methane (PubChem CID 159486155) has the molecular formula C45H33F8N7O4 and a molecular weight of 888.79 g/mol. Its IUPAC name is deuterium monohydride;4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-3-pyridinyl]oxy]benzonitrile;4-[[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]oxy]benzonitrile;methane.

Molecular Properties

• Compound Name: deuterium monohydride;4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-3-pyridinyl]oxy]benzonitrile;4-[[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]oxy]benzonitrile;methane
• PubChem CID: 159486155
• Molecular Formula: C45H33F8N7O4
• Molecular Weight: 888.79 g/mol
• Exact Mass: 888.25
• IUPAC Name: deuterium monohydride;4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-3-pyridinyl]oxy]benzonitrile;4-[[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]oxy]benzonitrile;methane
• SMILES: C.N#Cc1ccc(Oc2ccc(C(F)(F)C(O)(Cn3cncn3)c3ccc(F)cc3F)nc2)cc1.N#Cc1ccc(Oc2ccc(C(F)(F)C3(c4ccc(F)cc4F)CO3)nc2)cc1.[H][2H]
• InChI: InChI=1S/C23H15F4N5O2.C21H12F4N2O2.CH4.H2/c24-16-3-7-19(20(25)9-16)22(33,12-32-14-29-13-31-32)23(26,27)21-8-6-18(11-30-21)34-17-4-1-15(10-28)2-5-17;22-14-3-7-17(18(23)9-14)20(12-28-20)21(24,25)19-8-6-16(11-27-19)29-15-4-1-13(10-26)2-5-15;;/h1-9,11,13-14,33H,12H2;1-9,11H,12H2;1H4;1H/i;;;1+1
• InChIKey: LXPMYIHTTCDZSI-SGNQUONSSA-N
• XLogP: 10.22
• TPSA: 155.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	888.79
LogP ≤ 5	10.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of deuterium monohydride;4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-3-pyridinyl]oxy]benzonitrile;4-[[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]oxy]benzonitrile;methane?

The IUPAC name of deuterium monohydride;4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-3-pyridinyl]oxy]benzonitrile;4-[[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]oxy]benzonitrile;methane (CID 159486155) is deuterium monohydride;4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-3-pyridinyl]oxy]benzonitrile;4-[[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]oxy]benzonitrile;methane.

What is the SMILES notation for deuterium monohydride;4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-3-pyridinyl]oxy]benzonitrile;4-[[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]oxy]benzonitrile;methane?

The canonical SMILES for deuterium monohydride;4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-3-pyridinyl]oxy]benzonitrile;4-[[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]oxy]benzonitrile;methane is C.N#Cc1ccc(Oc2ccc(C(F)(F)C(O)(Cn3cncn3)c3ccc(F)cc3F)nc2)cc1.N#Cc1ccc(Oc2ccc(C(F)(F)C3(c4ccc(F)cc4F)CO3)nc2)cc1.[H][2H].

What is the InChIKey of deuterium monohydride;4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-3-pyridinyl]oxy]benzonitrile;4-[[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]oxy]benzonitrile;methane?

The InChIKey is LXPMYIHTTCDZSI-SGNQUONSSA-N. The full InChI is InChI=1S/C23H15F4N5O2.C21H12F4N2O2.CH4.H2/c24-16-3-7-19(20(25)9-16)22(33,12-32-14-29-13-31-32)23(26,27)21-8-6-18(11-30-21)34-17-4-1-15(10-28)2-5-17;22-14-3-7-17(18(23)9-14)20(12-28-20)21(24,25)19-8-6-16(11-27-19)29-15-4-1-13(10-26)2-5-15;;/h1-9,11,13-14,33H,12H2;1-9,11H,12H2;1H4;1H/i;;;1+1.

What are the key properties of deuterium monohydride;4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-3-pyridinyl]oxy]benzonitrile;4-[[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]oxy]benzonitrile;methane?

deuterium monohydride;4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-3-pyridinyl]oxy]benzonitrile;4-[[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]oxy]benzonitrile;methane has a molecular weight of 888.79 g/mol, XLogP of 10.22, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for deuterium monohydride;4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-3-pyridinyl]oxy]benzonitrile;4-[[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]oxy]benzonitrile;methane is sourced from PubChem (CID 159486155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).