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

C29H24BBrF6N2O8 — CID 160761655

IUPAC4-methoxy-5-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid;methyl 5-bromo-4-methoxypyridine-2-carboxylate;[4-(trifluoromethyl)phenyl]boronic acid
SMILESCOC(=O)c1cc(OC)c(Br)cn1.COc1cc(C(=O)O)ncc1-c1ccc(C(F)(F)F)cc1.OB(O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H10F3NO3.C8H8BrNO3.C7H6BF3O2/c1-21-12-6-11(13(19)20)18-7-10(12)8-2-4-9(5-3-8)14(15,16)17;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/h2-7H,1H3,(H,19,20);3-4H,1-2H3;1-4,12-13H
InChIKeyRYDMAJQAFCMLBN-UHFFFAOYSA-N
MW733.22 g/mol
LogP5.50
Rot. Bonds6

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

4-methoxy-5-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid;methyl 5-bromo-4-methoxypyridine-2-carboxylate;[4-(trifluoromethyl)phenyl]boronic acid (PubChem CID 160761655) has the molecular formula C29H24BBrF6N2O8 and a molecular weight of 733.22 g/mol. Its IUPAC name is 4-methoxy-5-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid;methyl 5-bromo-4-methoxypyridine-2-carboxylate;[4-(trifluoromethyl)phenyl]boronic acid.

Molecular Properties

Compound Name4-methoxy-5-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid;methyl 5-bromo-4-methoxypyridine-2-carboxylate;[4-(trifluoromethyl)phenyl]boronic acid
PubChem CID160761655
Molecular FormulaC29H24BBrF6N2O8
Molecular Weight733.22 g/mol
Exact Mass732.07
IUPAC Name4-methoxy-5-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid;methyl 5-bromo-4-methoxypyridine-2-carboxylate;[4-(trifluoromethyl)phenyl]boronic acid
SMILESCOC(=O)c1cc(OC)c(Br)cn1.COc1cc(C(=O)O)ncc1-c1ccc(C(F)(F)F)cc1.OB(O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H10F3NO3.C8H8BrNO3.C7H6BF3O2/c1-21-12-6-11(13(19)20)18-7-10(12)8-2-4-9(5-3-8)14(15,16)17;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/h2-7H,1H3,(H,19,20);3-4H,1-2H3;1-4,12-13H
InChIKeyRYDMAJQAFCMLBN-UHFFFAOYSA-N
XLogP5.50
TPSA148.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.22
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-Bromo-5-[4-[[4-(2-fluorophenyl)-3-(trifluoromethyl)phenoxy]methyl]phenyl]pyridine-2-carboxylic acid
CID 16046875
6-[2-[2-[(4-Bromo-2-fluorophenyl)methoxy]-5-(trifluoromethyl)-3-pyridinyl]cyclopenten-1-yl]pyridine-2-carboxylic acid
CID 57862180
4-Methoxy-5-(4-(trifluoromethyl)phenyl)picolinic acid
CID 139415612
Methyl 4-methoxy-5-[4-(trifluoromethyl)phenyl]-2-pyridinecarboxylate
CID 139415843
Methyl 4-methoxy-6'-(trifluoromethyl)[3,3'-bipyridine]-6-carboxylate
CID 139415884
4-Methoxy-5-[6-(trifluoromethyl)pyridin-3-yl]pyridine-2-carboxylic acid
CID 139424787
5-(4,4-Difluorocyclohexyl)-4-methoxypyridine-2-carboxylic acid;methyl 5-(4,4-difluorocyclohexyl)-4-methoxypyridine-2-carboxylate
CID 156565859
Methyl 5-(4,4-difluorocyclohexen-1-yl)-4-methoxypyridine-2-carboxylate;methyl 5-(4,4-difluorocyclohexyl)-4-methoxypyridine-2-carboxylate
CID 156565865
Methyl 4-chloro-5-(4,4-difluorocyclohexyl)pyridine-2-carboxylate;methyl 5-(4,4-difluorocyclohexyl)-4-methoxypyridine-2-carboxylate
CID 156566067
2-(5-Bromo-2-pyridinyl)-1-(2,4-difluorophenyl)-2,2-difluoroethanone;1-(2,4-difluorophenyl)-2,2-difluoro-2-[5-(4-methylphenyl)-2-pyridinyl]ethanone;[4-(trifluoromethoxy)phenyl]boronic acid
CID 157622319
Lithium;4-bromo-2-methylpyridine;methyl acetate;2-methyl-4-[3-(trifluoromethoxy)phenyl]pyridine;[3-(trifluoromethoxy)phenyl]boronic acid;2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetate
CID 159173423
Methyl 5-bromo-4-methoxypyridine-2-carboxylate;methyl 4-methoxy-5-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;[4-(trifluoromethyl)phenyl]boronic acid
CID 159375006

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-5-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid;methyl 5-bromo-4-methoxypyridine-2-carboxylate;[4-(trifluoromethyl)phenyl]boronic acid?
The IUPAC name of 4-methoxy-5-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid;methyl 5-bromo-4-methoxypyridine-2-carboxylate;[4-(trifluoromethyl)phenyl]boronic acid (CID 160761655) is 4-methoxy-5-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid;methyl 5-bromo-4-methoxypyridine-2-carboxylate;[4-(trifluoromethyl)phenyl]boronic acid.
What is the SMILES notation for 4-methoxy-5-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid;methyl 5-bromo-4-methoxypyridine-2-carboxylate;[4-(trifluoromethyl)phenyl]boronic acid?
The canonical SMILES for 4-methoxy-5-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid;methyl 5-bromo-4-methoxypyridine-2-carboxylate;[4-(trifluoromethyl)phenyl]boronic acid is COC(=O)c1cc(OC)c(Br)cn1.COc1cc(C(=O)O)ncc1-c1ccc(C(F)(F)F)cc1.OB(O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-methoxy-5-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid;methyl 5-bromo-4-methoxypyridine-2-carboxylate;[4-(trifluoromethyl)phenyl]boronic acid?
The InChIKey is RYDMAJQAFCMLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3NO3.C8H8BrNO3.C7H6BF3O2/c1-21-12-6-11(13(19)20)18-7-10(12)8-2-4-9(5-3-8)14(15,16)17;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/h2-7H,1H3,(H,19,20);3-4H,1-2H3;1-4,12-13H.
What are the key properties of 4-methoxy-5-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid;methyl 5-bromo-4-methoxypyridine-2-carboxylate;[4-(trifluoromethyl)phenyl]boronic acid?
4-methoxy-5-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid;methyl 5-bromo-4-methoxypyridine-2-carboxylate;[4-(trifluoromethyl)phenyl]boronic acid has a molecular weight of 733.22 g/mol, XLogP of 5.50, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-5-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid;methyl 5-bromo-4-methoxypyridine-2-carboxylate;[4-(trifluoromethyl)phenyl]boronic acid is sourced from PubChem (CID 160761655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).