methyl 5-bromo-4-methoxypyridine-2-carboxylate;methyl 4-methoxy-5-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;[4-(trifluoromethyl)phenyl]boronic acid

C30H26BBrF6N2O8 — CID 159375006

IUPACmethyl 5-bromo-4-methoxypyridine-2-carboxylate;methyl 4-methoxy-5-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;[4-(trifluoromethyl)phenyl]boronic acid
SMILESCOC(=O)c1cc(OC)c(-c2ccc(C(F)(F)F)cc2)cn1.COC(=O)c1cc(OC)c(Br)cn1.OB(O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H12F3NO3.C8H8BrNO3.C7H6BF3O2/c1-21-13-7-12(14(20)22-2)19-8-11(13)9-3-5-10(6-4-9)15(16,17)18;1-12-7-3-6(8(11)13-2)10-4-5(7)9;9-7(10,11)5-1-3-6(4-2-5)8(12)13/h3-8H,1-2H3;3-4H,1-2H3;1-4,12-13H
InChIKeyLKEYQIJVVYTLAP-UHFFFAOYSA-N
MW747.25 g/mol
LogP5.59
Rot. Bonds6

About methyl 5-bromo-4-methoxypyridine-2-carboxylate;methyl 4-methoxy-5-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;[4-(trifluoromethyl)phenyl]boronic acid

methyl 5-bromo-4-methoxypyridine-2-carboxylate;methyl 4-methoxy-5-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;[4-(trifluoromethyl)phenyl]boronic acid (PubChem CID 159375006) has the molecular formula C30H26BBrF6N2O8 and a molecular weight of 747.25 g/mol. Its IUPAC name is methyl 5-bromo-4-methoxypyridine-2-carboxylate;methyl 4-methoxy-5-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;[4-(trifluoromethyl)phenyl]boronic acid.

Molecular Properties

Compound Namemethyl 5-bromo-4-methoxypyridine-2-carboxylate;methyl 4-methoxy-5-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;[4-(trifluoromethyl)phenyl]boronic acid
PubChem CID159375006
Molecular FormulaC30H26BBrF6N2O8
Molecular Weight747.25 g/mol
Exact Mass746.09
IUPAC Namemethyl 5-bromo-4-methoxypyridine-2-carboxylate;methyl 4-methoxy-5-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;[4-(trifluoromethyl)phenyl]boronic acid
SMILESCOC(=O)c1cc(OC)c(-c2ccc(C(F)(F)F)cc2)cn1.COC(=O)c1cc(OC)c(Br)cn1.OB(O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H12F3NO3.C8H8BrNO3.C7H6BF3O2/c1-21-13-7-12(14(20)22-2)19-8-11(13)9-3-5-10(6-4-9)15(16,17)18;1-12-7-3-6(8(11)13-2)10-4-5(7)9;9-7(10,11)5-1-3-6(4-2-5)8(12)13/h3-8H,1-2H3;3-4H,1-2H3;1-4,12-13H
InChIKeyLKEYQIJVVYTLAP-UHFFFAOYSA-N
XLogP5.59
TPSA137.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.25
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-4-methoxypyridine-2-carboxylate;methyl 4-methoxy-5-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;[4-(trifluoromethyl)phenyl]boronic acid?
The IUPAC name of methyl 5-bromo-4-methoxypyridine-2-carboxylate;methyl 4-methoxy-5-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;[4-(trifluoromethyl)phenyl]boronic acid (CID 159375006) is methyl 5-bromo-4-methoxypyridine-2-carboxylate;methyl 4-methoxy-5-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;[4-(trifluoromethyl)phenyl]boronic acid.
What is the SMILES notation for methyl 5-bromo-4-methoxypyridine-2-carboxylate;methyl 4-methoxy-5-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;[4-(trifluoromethyl)phenyl]boronic acid?
The canonical SMILES for methyl 5-bromo-4-methoxypyridine-2-carboxylate;methyl 4-methoxy-5-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;[4-(trifluoromethyl)phenyl]boronic acid is COC(=O)c1cc(OC)c(-c2ccc(C(F)(F)F)cc2)cn1.COC(=O)c1cc(OC)c(Br)cn1.OB(O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 5-bromo-4-methoxypyridine-2-carboxylate;methyl 4-methoxy-5-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;[4-(trifluoromethyl)phenyl]boronic acid?
The InChIKey is LKEYQIJVVYTLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO3.C8H8BrNO3.C7H6BF3O2/c1-21-13-7-12(14(20)22-2)19-8-11(13)9-3-5-10(6-4-9)15(16,17)18;1-12-7-3-6(8(11)13-2)10-4-5(7)9;9-7(10,11)5-1-3-6(4-2-5)8(12)13/h3-8H,1-2H3;3-4H,1-2H3;1-4,12-13H.
What are the key properties of methyl 5-bromo-4-methoxypyridine-2-carboxylate;methyl 4-methoxy-5-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;[4-(trifluoromethyl)phenyl]boronic acid?
methyl 5-bromo-4-methoxypyridine-2-carboxylate;methyl 4-methoxy-5-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;[4-(trifluoromethyl)phenyl]boronic acid has a molecular weight of 747.25 g/mol, XLogP of 5.59, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-4-methoxypyridine-2-carboxylate;methyl 4-methoxy-5-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;[4-(trifluoromethyl)phenyl]boronic acid is sourced from PubChem (CID 159375006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).