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-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propan-2-ol;2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-[4-(2,2,2-trifluoroethoxy)phenyl]pyridine;(4-ethoxyphenyl)boronic acid;methane;phosphane

C71H65BBrF18N6O8P — CID 161005755

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-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propan-2-ol;2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-[4-(2,2,2-trifluoroethoxy)phenyl]pyridine;(4-ethoxyphenyl)boronic acid;methane;phosphane

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-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propan-2-ol;2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-[4-(2,2,2-trifluoroethoxy)phenyl]pyridine;(4-ethoxyphenyl)boronic acid;methane;phosphane (PubChem CID 161005755) has the molecular formula C71H65BBrF18N6O8P and a molecular weight of 1593.99 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-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propan-2-ol;2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-[4-(2,2,2-trifluoroethoxy)phenyl]pyridine;(4-ethoxyphenyl)boronic acid;methane;phosphane.

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-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propan-2-ol;2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-[4-(2,2,2-trifluoroethoxy)phenyl]pyridine;(4-ethoxyphenyl)boronic acid;methane;phosphane
• PubChem CID: 161005755
• Molecular Formula: C71H65BBrF18N6O8P
• Molecular Weight: 1593.99 g/mol
• Exact Mass: 1592.36
• 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-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propan-2-ol;2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-[4-(2,2,2-trifluoroethoxy)phenyl]pyridine;(4-ethoxyphenyl)boronic acid;methane;phosphane
• SMILES: C.C.C.CCOc1ccc(B(O)O)cc1.Fc1ccc(C2(C(F)(F)c3ccc(-c4ccc(OCC(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(OCC(F)(F)F)cc2)cn1.P
• InChI: InChI=1S/C24H17F7N4O2.C22H14F7NO2.C14H8BrF4NO.C8H11BO3.3CH4.H3P/c25-17-4-7-19(20(26)9-17)22(36,11-35-14-32-13-34-35)24(30,31)21-8-3-16(10-33-21)15-1-5-18(6-2-15)37-12-23(27,28)29;23-15-4-7-17(18(24)9-15)20(11-32-20)22(28,29)19-8-3-14(10-30-19)13-1-5-16(6-2-13)31-12-21(25,26)27;15-8-1-4-12(20-6-8)14(18,19)13(7-21-13)10-3-2-9(16)5-11(10)17;1-2-12-8-5-3-7(4-6-8)9(10)11;;;;/h1-10,13-14,36H,11-12H2;1-10H,11-12H2;1-6H,7H2;3-6,10-11H,2H2,1H3;3*1H4;1H3
• InChIKey: TWMBRTFIDWZJIF-UHFFFAOYSA-N
• XLogP: 17.10
• TPSA: 182.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1593.99
LogP ≤ 5	17.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', '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-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propan-2-ol;2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-[4-(2,2,2-trifluoroethoxy)phenyl]pyridine;(4-ethoxyphenyl)boronic acid;methane;phosphane?

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-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propan-2-ol;2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-[4-(2,2,2-trifluoroethoxy)phenyl]pyridine;(4-ethoxyphenyl)boronic acid;methane;phosphane (CID 161005755) 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-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propan-2-ol;2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-[4-(2,2,2-trifluoroethoxy)phenyl]pyridine;(4-ethoxyphenyl)boronic acid;methane;phosphane.

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-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propan-2-ol;2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-[4-(2,2,2-trifluoroethoxy)phenyl]pyridine;(4-ethoxyphenyl)boronic acid;methane;phosphane?

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-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propan-2-ol;2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-[4-(2,2,2-trifluoroethoxy)phenyl]pyridine;(4-ethoxyphenyl)boronic acid;methane;phosphane is C.C.C.CCOc1ccc(B(O)O)cc1.Fc1ccc(C2(C(F)(F)c3ccc(-c4ccc(OCC(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(OCC(F)(F)F)cc2)cn1.P.

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-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propan-2-ol;2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-[4-(2,2,2-trifluoroethoxy)phenyl]pyridine;(4-ethoxyphenyl)boronic acid;methane;phosphane?

The InChIKey is TWMBRTFIDWZJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F7N4O2.C22H14F7NO2.C14H8BrF4NO.C8H11BO3.3CH4.H3P/c25-17-4-7-19(20(26)9-17)22(36,11-35-14-32-13-34-35)24(30,31)21-8-3-16(10-33-21)15-1-5-18(6-2-15)37-12-23(27,28)29;23-15-4-7-17(18(24)9-15)20(11-32-20)22(28,29)19-8-3-14(10-30-19)13-1-5-16(6-2-13)31-12-21(25,26)27;15-8-1-4-12(20-6-8)14(18,19)13(7-21-13)10-3-2-9(16)5-11(10)17;1-2-12-8-5-3-7(4-6-8)9(10)11;;;;/h1-10,13-14,36H,11-12H2;1-10H,11-12H2;1-6H,7H2;3-6,10-11H,2H2,1H3;3*1H4;1H3.

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-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propan-2-ol;2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-[4-(2,2,2-trifluoroethoxy)phenyl]pyridine;(4-ethoxyphenyl)boronic acid;methane;phosphane?

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-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propan-2-ol;2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-[4-(2,2,2-trifluoroethoxy)phenyl]pyridine;(4-ethoxyphenyl)boronic acid;methane;phosphane has a molecular weight of 1593.99 g/mol, XLogP of 17.10, 20 rotatable bonds, 3 hydrogen bond donors, and 14 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-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propan-2-ol;2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-[4-(2,2,2-trifluoroethoxy)phenyl]pyridine;(4-ethoxyphenyl)boronic acid;methane;phosphane is sourced from PubChem (CID 161005755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).