5-bromo-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyridine;ethyl (E)-3-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]prop-2-enoate;ethyl (E)-3-[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]prop-2-enoate;ethyl prop-2-enoate;molecular hydrogen;hydrofluoride

C58H51BrF13N7O9 — CID 158294386

About 5-bromo-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyridine;ethyl (E)-3-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]prop-2-enoate;ethyl (E)-3-[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]prop-2-enoate;ethyl prop-2-enoate;molecular hydrogen;hydrofluoride

5-bromo-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyridine;ethyl (E)-3-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]prop-2-enoate;ethyl (E)-3-[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]prop-2-enoate;ethyl prop-2-enoate;molecular hydrogen;hydrofluoride (PubChem CID 158294386) has the molecular formula C58H51BrF13N7O9 and a molecular weight of 1316.96 g/mol. Its IUPAC name is 5-bromo-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyridine;ethyl (E)-3-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]prop-2-enoate;ethyl (E)-3-[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]prop-2-enoate;ethyl prop-2-enoate;molecular hydrogen;hydrofluoride.

Molecular Properties

• Compound Name: 5-bromo-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyridine;ethyl (E)-3-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]prop-2-enoate;ethyl (E)-3-[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]prop-2-enoate;ethyl prop-2-enoate;molecular hydrogen;hydrofluoride
• PubChem CID: 158294386
• Molecular Formula: C58H51BrF13N7O9
• Molecular Weight: 1316.96 g/mol
• Exact Mass: 1315.27
• IUPAC Name: 5-bromo-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyridine;ethyl (E)-3-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]prop-2-enoate;ethyl (E)-3-[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]prop-2-enoate;ethyl prop-2-enoate;molecular hydrogen;hydrofluoride
• SMILES: C=CC(=O)OCC.CCOC(=O)/C=C/c1ccc(C(F)(F)C(O)(Cn2cnnn2)c2ccc(F)cc2F)nc1.CCOC(=O)/C=C/c1ccc(C(F)(F)C2(c3ccc(F)cc3F)CO2)nc1.F.Fc1ccc(C2(C(F)(F)c3ccc(Br)cn3)CO2)c(F)c1.[H][H]
• InChI: InChI=1S/C20H17F4N5O3.C19H15F4NO3.C14H8BrF4NO.C5H8O2.FH.H2/c1-2-32-18(30)8-4-13-3-7-17(25-10-13)20(23,24)19(31,11-29-12-26-27-28-29)15-6-5-14(21)9-16(15)22;1-2-26-17(25)8-4-12-3-7-16(24-10-12)19(22,23)18(11-27-18)14-6-5-13(20)9-15(14)21;15-8-1-4-12(20-6-8)14(18,19)13(7-21-13)10-3-2-9(16)5-11(10)17;1-3-5(6)7-4-2;;/h3-10,12,31H,2,11H2,1H3;3-10H,2,11H2,1H3;1-6H,7H2;3H,1,4H2,2H3;2*1H/b2*8-4+
• InChIKey: GLSPCNSQLOEJQN-BSFXZGCUSA-N
• XLogP: 11.83
• TPSA: 206.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1316.96
LogP ≤ 5	11.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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;ethyl (E)-3-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]prop-2-enoate;ethyl (E)-3-[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]prop-2-enoate;ethyl prop-2-enoate;molecular hydrogen;hydrofluoride?

The IUPAC name of 5-bromo-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyridine;ethyl (E)-3-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]prop-2-enoate;ethyl (E)-3-[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]prop-2-enoate;ethyl prop-2-enoate;molecular hydrogen;hydrofluoride (CID 158294386) is 5-bromo-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyridine;ethyl (E)-3-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]prop-2-enoate;ethyl (E)-3-[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]prop-2-enoate;ethyl prop-2-enoate;molecular hydrogen;hydrofluoride.

What is the SMILES notation for 5-bromo-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyridine;ethyl (E)-3-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]prop-2-enoate;ethyl (E)-3-[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]prop-2-enoate;ethyl prop-2-enoate;molecular hydrogen;hydrofluoride?

The canonical SMILES for 5-bromo-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyridine;ethyl (E)-3-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]prop-2-enoate;ethyl (E)-3-[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]prop-2-enoate;ethyl prop-2-enoate;molecular hydrogen;hydrofluoride is C=CC(=O)OCC.CCOC(=O)/C=C/c1ccc(C(F)(F)C(O)(Cn2cnnn2)c2ccc(F)cc2F)nc1.CCOC(=O)/C=C/c1ccc(C(F)(F)C2(c3ccc(F)cc3F)CO2)nc1.F.Fc1ccc(C2(C(F)(F)c3ccc(Br)cn3)CO2)c(F)c1.[H][H].

What is the InChIKey of 5-bromo-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyridine;ethyl (E)-3-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]prop-2-enoate;ethyl (E)-3-[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]prop-2-enoate;ethyl prop-2-enoate;molecular hydrogen;hydrofluoride?

The InChIKey is GLSPCNSQLOEJQN-BSFXZGCUSA-N. The full InChI is InChI=1S/C20H17F4N5O3.C19H15F4NO3.C14H8BrF4NO.C5H8O2.FH.H2/c1-2-32-18(30)8-4-13-3-7-17(25-10-13)20(23,24)19(31,11-29-12-26-27-28-29)15-6-5-14(21)9-16(15)22;1-2-26-17(25)8-4-12-3-7-16(24-10-12)19(22,23)18(11-27-18)14-6-5-13(20)9-15(14)21;15-8-1-4-12(20-6-8)14(18,19)13(7-21-13)10-3-2-9(16)5-11(10)17;1-3-5(6)7-4-2;;/h3-10,12,31H,2,11H2,1H3;3-10H,2,11H2,1H3;1-6H,7H2;3H,1,4H2,2H3;2*1H/b2*8-4+;;;;.

What are the key properties of 5-bromo-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyridine;ethyl (E)-3-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]prop-2-enoate;ethyl (E)-3-[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]prop-2-enoate;ethyl prop-2-enoate;molecular hydrogen;hydrofluoride?

5-bromo-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyridine;ethyl (E)-3-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]prop-2-enoate;ethyl (E)-3-[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]prop-2-enoate;ethyl prop-2-enoate;molecular hydrogen;hydrofluoride has a molecular weight of 1316.96 g/mol, XLogP of 11.83, 19 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyridine;ethyl (E)-3-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]prop-2-enoate;ethyl (E)-3-[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]prop-2-enoate;ethyl prop-2-enoate;molecular hydrogen;hydrofluoride is sourced from PubChem (CID 158294386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).