5-bromo-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyridine;2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-2-ol;2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-[4-(trifluoromethoxy)phenyl]pyridine;methane;(4-methylphenyl)boronic acid

C69H60BBrF18N6O7 — CID 157444894

About 5-bromo-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyridine;2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-2-ol;2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-[4-(trifluoromethoxy)phenyl]pyridine;methane;(4-methylphenyl)boronic acid

5-bromo-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyridine;2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-2-ol;2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-[4-(trifluoromethoxy)phenyl]pyridine;methane;(4-methylphenyl)boronic acid (PubChem CID 157444894) has the molecular formula C69H60BBrF18N6O7 and a molecular weight of 1517.95 g/mol. Its IUPAC name is 5-bromo-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyridine;2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-2-ol;2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-[4-(trifluoromethoxy)phenyl]pyridine;methane;(4-methylphenyl)boronic acid.

Molecular Properties

• Compound Name: 5-bromo-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyridine;2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-2-ol;2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-[4-(trifluoromethoxy)phenyl]pyridine;methane;(4-methylphenyl)boronic acid
• PubChem CID: 157444894
• Molecular Formula: C69H60BBrF18N6O7
• Molecular Weight: 1517.95 g/mol
• Exact Mass: 1516.35
• IUPAC Name: 5-bromo-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyridine;2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-2-ol;2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-[4-(trifluoromethoxy)phenyl]pyridine;methane;(4-methylphenyl)boronic acid
• SMILES: C.C.C.C.Cc1ccc(B(O)O)cc1.Fc1ccc(C2(C(F)(F)c3ccc(-c4ccc(OC(F)(F)F)cc4)cn3)CO2)c(F)c1.Fc1ccc(C2(C(F)(F)c3ccc(Br)cn3)CO2)c(F)c1.OC(Cn1cncn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(OC(F)(F)F)cc2)cn1
• InChI: InChI=1S/C23H15F7N4O2.C21H12F7NO2.C14H8BrF4NO.C7H9BO2.4CH4/c24-16-4-7-18(19(25)9-16)21(35,11-34-13-31-12-33-34)22(26,27)20-8-3-15(10-32-20)14-1-5-17(6-2-14)36-23(28,29)30;22-14-4-7-16(17(23)9-14)19(11-30-19)20(24,25)18-8-3-13(10-29-18)12-1-5-15(6-2-12)31-21(26,27)28;15-8-1-4-12(20-6-8)14(18,19)13(7-21-13)10-3-2-9(16)5-11(10)17;1-6-2-4-7(5-3-6)8(9)10;;;;/h1-10,12-13,35H,11H2;1-10H,11H2;1-6H,7H2;2-5,9-10H,1H3;4*1H4
• InChIKey: BSCJPISXPYRHMU-UHFFFAOYSA-N
• XLogP: 17.50
• TPSA: 173.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1517.95
LogP ≤ 5	17.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyridine;2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-2-ol;2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-[4-(trifluoromethoxy)phenyl]pyridine;methane;(4-methylphenyl)boronic acid?

The IUPAC name of 5-bromo-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyridine;2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-2-ol;2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-[4-(trifluoromethoxy)phenyl]pyridine;methane;(4-methylphenyl)boronic acid (CID 157444894) is 5-bromo-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyridine;2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-2-ol;2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-[4-(trifluoromethoxy)phenyl]pyridine;methane;(4-methylphenyl)boronic acid.

What is the SMILES notation for 5-bromo-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyridine;2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-2-ol;2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-[4-(trifluoromethoxy)phenyl]pyridine;methane;(4-methylphenyl)boronic acid?

The canonical SMILES for 5-bromo-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyridine;2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-2-ol;2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-[4-(trifluoromethoxy)phenyl]pyridine;methane;(4-methylphenyl)boronic acid is C.C.C.C.Cc1ccc(B(O)O)cc1.Fc1ccc(C2(C(F)(F)c3ccc(-c4ccc(OC(F)(F)F)cc4)cn3)CO2)c(F)c1.Fc1ccc(C2(C(F)(F)c3ccc(Br)cn3)CO2)c(F)c1.OC(Cn1cncn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(OC(F)(F)F)cc2)cn1.

What is the InChIKey of 5-bromo-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyridine;2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-2-ol;2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-[4-(trifluoromethoxy)phenyl]pyridine;methane;(4-methylphenyl)boronic acid?

The InChIKey is BSCJPISXPYRHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F7N4O2.C21H12F7NO2.C14H8BrF4NO.C7H9BO2.4CH4/c24-16-4-7-18(19(25)9-16)21(35,11-34-13-31-12-33-34)22(26,27)20-8-3-15(10-32-20)14-1-5-17(6-2-14)36-23(28,29)30;22-14-4-7-16(17(23)9-14)19(11-30-19)20(24,25)18-8-3-13(10-29-18)12-1-5-15(6-2-12)31-21(26,27)28;15-8-1-4-12(20-6-8)14(18,19)13(7-21-13)10-3-2-9(16)5-11(10)17;1-6-2-4-7(5-3-6)8(9)10;;;;/h1-10,12-13,35H,11H2;1-10H,11H2;1-6H,7H2;2-5,9-10H,1H3;4*1H4.

What are the key properties of 5-bromo-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyridine;2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-2-ol;2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-[4-(trifluoromethoxy)phenyl]pyridine;methane;(4-methylphenyl)boronic acid?

5-bromo-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyridine;2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-2-ol;2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-[4-(trifluoromethoxy)phenyl]pyridine;methane;(4-methylphenyl)boronic acid has a molecular weight of 1517.95 g/mol, XLogP of 17.50, 16 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyridine;2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-2-ol;2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-[4-(trifluoromethoxy)phenyl]pyridine;methane;(4-methylphenyl)boronic acid is sourced from PubChem (CID 157444894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).