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

C64H51BBrF15N6O6 — CID 158611818

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

5-bromo-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyridine;2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-fluorophenyl)-2-pyridinyl]-3-(1,2,4-triazol-1-yl)propan-2-ol;2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-(4-fluorophenyl)pyridine;(4-fluorophenyl)boronic acid;methane;hydrate (PubChem CID 158611818) has the molecular formula C64H51BBrF15N6O6 and a molecular weight of 1375.83 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-1-[5-(4-fluorophenyl)-2-pyridinyl]-3-(1,2,4-triazol-1-yl)propan-2-ol;2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-(4-fluorophenyl)pyridine;(4-fluorophenyl)boronic acid;methane;hydrate.

Molecular Properties

• Compound Name: 5-bromo-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyridine;2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-fluorophenyl)-2-pyridinyl]-3-(1,2,4-triazol-1-yl)propan-2-ol;2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-(4-fluorophenyl)pyridine;(4-fluorophenyl)boronic acid;methane;hydrate
• PubChem CID: 158611818
• Molecular Formula: C64H51BBrF15N6O6
• Molecular Weight: 1375.83 g/mol
• Exact Mass: 1374.29
• IUPAC Name: 5-bromo-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyridine;2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-fluorophenyl)-2-pyridinyl]-3-(1,2,4-triazol-1-yl)propan-2-ol;2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-(4-fluorophenyl)pyridine;(4-fluorophenyl)boronic acid;methane;hydrate
• SMILES: C.C.Fc1ccc(-c2ccc(C(F)(F)C3(c4ccc(F)cc4F)CO3)nc2)cc1.Fc1ccc(C2(C(F)(F)c3ccc(Br)cn3)CO2)c(F)c1.O.OB(O)c1ccc(F)cc1.OC(Cn1cncn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(F)cc2)cn1
• InChI: InChI=1S/C22H15F5N4O.C20H12F5NO.C14H8BrF4NO.C6H6BFO2.2CH4.H2O/c23-16-4-1-14(2-5-16)15-3-8-20(29-10-15)22(26,27)21(32,11-31-13-28-12-30-31)18-7-6-17(24)9-19(18)25;21-14-4-1-12(2-5-14)13-3-8-18(26-10-13)20(24,25)19(11-27-19)16-7-6-15(22)9-17(16)23;15-8-1-4-12(20-6-8)14(18,19)13(7-21-13)10-3-2-9(16)5-11(10)17;8-6-3-1-5(2-4-6)7(9)10;;;/h1-10,12-13,32H,11H2;1-10H,11H2;1-6H,7H2;1-4,9-10H;2*1H4;1H2
• InChIKey: NPWVACCSPHJRSS-UHFFFAOYSA-N
• XLogP: 13.71
• TPSA: 186.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1375.83
LogP ≤ 5	13.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-1-[5-(4-fluorophenyl)-2-pyridinyl]-3-(1,2,4-triazol-1-yl)propan-2-ol;2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-(4-fluorophenyl)pyridine;(4-fluorophenyl)boronic acid;methane;hydrate?

The IUPAC name of 5-bromo-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyridine;2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-fluorophenyl)-2-pyridinyl]-3-(1,2,4-triazol-1-yl)propan-2-ol;2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-(4-fluorophenyl)pyridine;(4-fluorophenyl)boronic acid;methane;hydrate (CID 158611818) is 5-bromo-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyridine;2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-fluorophenyl)-2-pyridinyl]-3-(1,2,4-triazol-1-yl)propan-2-ol;2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-(4-fluorophenyl)pyridine;(4-fluorophenyl)boronic acid;methane;hydrate.

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-1-[5-(4-fluorophenyl)-2-pyridinyl]-3-(1,2,4-triazol-1-yl)propan-2-ol;2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-(4-fluorophenyl)pyridine;(4-fluorophenyl)boronic acid;methane;hydrate?

The canonical SMILES for 5-bromo-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyridine;2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-fluorophenyl)-2-pyridinyl]-3-(1,2,4-triazol-1-yl)propan-2-ol;2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-(4-fluorophenyl)pyridine;(4-fluorophenyl)boronic acid;methane;hydrate is C.C.Fc1ccc(-c2ccc(C(F)(F)C3(c4ccc(F)cc4F)CO3)nc2)cc1.Fc1ccc(C2(C(F)(F)c3ccc(Br)cn3)CO2)c(F)c1.O.OB(O)c1ccc(F)cc1.OC(Cn1cncn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(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-1-[5-(4-fluorophenyl)-2-pyridinyl]-3-(1,2,4-triazol-1-yl)propan-2-ol;2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-(4-fluorophenyl)pyridine;(4-fluorophenyl)boronic acid;methane;hydrate?

The InChIKey is NPWVACCSPHJRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F5N4O.C20H12F5NO.C14H8BrF4NO.C6H6BFO2.2CH4.H2O/c23-16-4-1-14(2-5-16)15-3-8-20(29-10-15)22(26,27)21(32,11-31-13-28-12-30-31)18-7-6-17(24)9-19(18)25;21-14-4-1-12(2-5-14)13-3-8-18(26-10-13)20(24,25)19(11-27-19)16-7-6-15(22)9-17(16)23;15-8-1-4-12(20-6-8)14(18,19)13(7-21-13)10-3-2-9(16)5-11(10)17;8-6-3-1-5(2-4-6)7(9)10;;;/h1-10,12-13,32H,11H2;1-10H,11H2;1-6H,7H2;1-4,9-10H;2*1H4;1H2.

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-1-[5-(4-fluorophenyl)-2-pyridinyl]-3-(1,2,4-triazol-1-yl)propan-2-ol;2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-(4-fluorophenyl)pyridine;(4-fluorophenyl)boronic acid;methane;hydrate?

5-bromo-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyridine;2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-fluorophenyl)-2-pyridinyl]-3-(1,2,4-triazol-1-yl)propan-2-ol;2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-(4-fluorophenyl)pyridine;(4-fluorophenyl)boronic acid;methane;hydrate has a molecular weight of 1375.83 g/mol, XLogP of 13.71, 14 rotatable bonds, 3 hydrogen bond donors, and 11 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-1-[5-(4-fluorophenyl)-2-pyridinyl]-3-(1,2,4-triazol-1-yl)propan-2-ol;2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-5-(4-fluorophenyl)pyridine;(4-fluorophenyl)boronic acid;methane;hydrate is sourced from PubChem (CID 158611818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).