magnesium [(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propan-2-yl] phosphate

C23H15F7MgN5O5P — CID 166653016

About magnesium [(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propan-2-yl] phosphate

magnesium [(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propan-2-yl] phosphate (PubChem CID 166653016) has the molecular formula C23H15F7MgN5O5P and a molecular weight of 629.67 g/mol. Its IUPAC name is magnesium [(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propan-2-yl] phosphate.

Molecular Properties

• Compound Name: magnesium [(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propan-2-yl] phosphate
• PubChem CID: 166653016
• Molecular Formula: C23H15F7MgN5O5P
• Molecular Weight: 629.67 g/mol
• Exact Mass: 629.05
• IUPAC Name: magnesium [(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propan-2-yl] phosphate
• SMILES: O=P([O-])([O-])O[C@@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(OCC(F)(F)F)cc2)cn1.[Mg+2]
• InChI: InChI=1S/C23H17F7N5O5P.Mg/c24-16-4-7-18(19(25)9-16)21(40-41(36,37)38,11-35-13-32-33-34-35)23(29,30)20-8-3-15(10-31-20)14-1-5-17(6-2-14)39-12-22(26,27)28;/h1-10,13H,11-12H2,(H2,36,37,38);/q;+2/p-2/t21-;/m0./s1
• InChIKey: BYIGSMZROAYZCW-BOXHHOBZSA-L
• XLogP: 3.11
• TPSA: 138.14 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.67
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of magnesium [(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propan-2-yl] phosphate?

The IUPAC name of magnesium [(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propan-2-yl] phosphate (CID 166653016) is magnesium [(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propan-2-yl] phosphate.

What is the SMILES notation for magnesium [(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propan-2-yl] phosphate?

The canonical SMILES for magnesium [(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propan-2-yl] phosphate is O=P([O-])([O-])O[C@@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(OCC(F)(F)F)cc2)cn1.[Mg+2].

What is the InChIKey of magnesium [(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propan-2-yl] phosphate?

The InChIKey is BYIGSMZROAYZCW-BOXHHOBZSA-L. The full InChI is InChI=1S/C23H17F7N5O5P.Mg/c24-16-4-7-18(19(25)9-16)21(40-41(36,37)38,11-35-13-32-33-34-35)23(29,30)20-8-3-15(10-31-20)14-1-5-17(6-2-14)39-12-22(26,27)28;/h1-10,13H,11-12H2,(H2,36,37,38);/q;+2/p-2/t21-;/m0./s1.

What are the key properties of magnesium [(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propan-2-yl] phosphate?

magnesium [(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propan-2-yl] phosphate has a molecular weight of 629.67 g/mol, XLogP of 3.11, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium [(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propan-2-yl] phosphate is sourced from PubChem (CID 166653016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).