6-bromo-3-(trifluoromethyl)imidazo[1,5-a]pyridine;(4-methylphenyl)boronic acid;6-(4-methylphenyl)-3-(trifluoromethyl)imidazo[1,5-a]pyridine

C30H24BBrF6N4O2 — CID 157174202

IUPAC6-bromo-3-(trifluoromethyl)imidazo[1,5-a]pyridine;(4-methylphenyl)boronic acid;6-(4-methylphenyl)-3-(trifluoromethyl)imidazo[1,5-a]pyridine
SMILESCc1ccc(-c2ccc3cnc(C(F)(F)F)n3c2)cc1.Cc1ccc(B(O)O)cc1.FC(F)(F)c1ncc2ccc(Br)cn12
InChIInChI=1S/C15H11F3N2.C8H4BrF3N2.C7H9BO2/c1-10-2-4-11(5-3-10)12-6-7-13-8-19-14(15(16,17)18)20(13)9-12;9-5-1-2-6-3-13-7(8(10,11)12)14(6)4-5;1-6-2-4-7(5-3-6)8(9)10/h2-9H,1H3;1-4H;2-5,9-10H,1H3
InChIKeyANUWZCJQTDMKBZ-UHFFFAOYSA-N
MW677.25 g/mol
LogP7.12
Rot. Bonds2

About 6-bromo-3-(trifluoromethyl)imidazo[1,5-a]pyridine;(4-methylphenyl)boronic acid;6-(4-methylphenyl)-3-(trifluoromethyl)imidazo[1,5-a]pyridine

6-bromo-3-(trifluoromethyl)imidazo[1,5-a]pyridine;(4-methylphenyl)boronic acid;6-(4-methylphenyl)-3-(trifluoromethyl)imidazo[1,5-a]pyridine (PubChem CID 157174202) has the molecular formula C30H24BBrF6N4O2 and a molecular weight of 677.25 g/mol. Its IUPAC name is 6-bromo-3-(trifluoromethyl)imidazo[1,5-a]pyridine;(4-methylphenyl)boronic acid;6-(4-methylphenyl)-3-(trifluoromethyl)imidazo[1,5-a]pyridine.

Molecular Properties

Compound Name6-bromo-3-(trifluoromethyl)imidazo[1,5-a]pyridine;(4-methylphenyl)boronic acid;6-(4-methylphenyl)-3-(trifluoromethyl)imidazo[1,5-a]pyridine
PubChem CID157174202
Molecular FormulaC30H24BBrF6N4O2
Molecular Weight677.25 g/mol
Exact Mass676.11
IUPAC Name6-bromo-3-(trifluoromethyl)imidazo[1,5-a]pyridine;(4-methylphenyl)boronic acid;6-(4-methylphenyl)-3-(trifluoromethyl)imidazo[1,5-a]pyridine
SMILESCc1ccc(-c2ccc3cnc(C(F)(F)F)n3c2)cc1.Cc1ccc(B(O)O)cc1.FC(F)(F)c1ncc2ccc(Br)cn12
InChIInChI=1S/C15H11F3N2.C8H4BrF3N2.C7H9BO2/c1-10-2-4-11(5-3-10)12-6-7-13-8-19-14(15(16,17)18)20(13)9-12;9-5-1-2-6-3-13-7(8(10,11)12)14(6)4-5;1-6-2-4-7(5-3-6)8(9)10/h2-9H,1H3;1-4H;2-5,9-10H,1H3
InChIKeyANUWZCJQTDMKBZ-UHFFFAOYSA-N
XLogP7.12
TPSA75.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.25
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-Bromo-3-methyl-8-[4-(2-methyl-1H-imidazol-1-yl)phenyl]imidazo[1,5-a]pyridine
CID 13810561
5-Bromo-4-[7-dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-ylamine
CID 24745697
2-(4-Bromophenyl)-1,3-dipyridin-2-ylbenzimidazol-3-ium iodide
CID 16196369
1-Methyl-2-((4-(4-(trifluoromethyl)phenyl)piperidin-1-yl)methyl)-1H-imidazo[4,5-c]pyridine
CID 25008437
1-Methyl-2-((4-(4-(trifluoromethyl)phenyl)piperidin-1-yl)methyl)-1H-imidazo[4,5-b]pyridine
CID 25008615
3-Methyl-2-((4-(4-(trifluoromethyl)phenyl)piperidin-1-yl)methyl)-3H-imidazo[4,5-c]pyridine
CID 25009651
3-Methyl-2-((4-(4-(trifluoromethyl)phenyl)piperidin-1-yl)methyl)-3H-imidazo[4,5-b]pyridine
CID 25010196
3-Benzyl-6-bromo-2-(4-fluorophenyl)imidazo[1,2-a]pyridine
CID 46904881
2-[[(3S,4S)-4-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylpiperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine
CID 51354017
1-methyl-2-[[(2R,4R)-2-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]imidazo[4,5-b]pyridine
CID 51356571
1-methyl-2-(((1R,5S)-3-(4-(trifluoromethyl)phenyl)-8-azabicyclo[3.2.1]octan-8-yl)methyl)-1H-imidazo[4,5-b]pyridine
CID 51356833
2-((4-(2-Fluoro-4-(trifluoromethyl)phenyl)piperidin-1-yl)methyl)-1-methyl-1H-imidazo[4,5-b]pyridine
CID 51357399

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(trifluoromethyl)imidazo[1,5-a]pyridine;(4-methylphenyl)boronic acid;6-(4-methylphenyl)-3-(trifluoromethyl)imidazo[1,5-a]pyridine?
The IUPAC name of 6-bromo-3-(trifluoromethyl)imidazo[1,5-a]pyridine;(4-methylphenyl)boronic acid;6-(4-methylphenyl)-3-(trifluoromethyl)imidazo[1,5-a]pyridine (CID 157174202) is 6-bromo-3-(trifluoromethyl)imidazo[1,5-a]pyridine;(4-methylphenyl)boronic acid;6-(4-methylphenyl)-3-(trifluoromethyl)imidazo[1,5-a]pyridine.
What is the SMILES notation for 6-bromo-3-(trifluoromethyl)imidazo[1,5-a]pyridine;(4-methylphenyl)boronic acid;6-(4-methylphenyl)-3-(trifluoromethyl)imidazo[1,5-a]pyridine?
The canonical SMILES for 6-bromo-3-(trifluoromethyl)imidazo[1,5-a]pyridine;(4-methylphenyl)boronic acid;6-(4-methylphenyl)-3-(trifluoromethyl)imidazo[1,5-a]pyridine is Cc1ccc(-c2ccc3cnc(C(F)(F)F)n3c2)cc1.Cc1ccc(B(O)O)cc1.FC(F)(F)c1ncc2ccc(Br)cn12.
What is the InChIKey of 6-bromo-3-(trifluoromethyl)imidazo[1,5-a]pyridine;(4-methylphenyl)boronic acid;6-(4-methylphenyl)-3-(trifluoromethyl)imidazo[1,5-a]pyridine?
The InChIKey is ANUWZCJQTDMKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2.C8H4BrF3N2.C7H9BO2/c1-10-2-4-11(5-3-10)12-6-7-13-8-19-14(15(16,17)18)20(13)9-12;9-5-1-2-6-3-13-7(8(10,11)12)14(6)4-5;1-6-2-4-7(5-3-6)8(9)10/h2-9H,1H3;1-4H;2-5,9-10H,1H3.
What are the key properties of 6-bromo-3-(trifluoromethyl)imidazo[1,5-a]pyridine;(4-methylphenyl)boronic acid;6-(4-methylphenyl)-3-(trifluoromethyl)imidazo[1,5-a]pyridine?
6-bromo-3-(trifluoromethyl)imidazo[1,5-a]pyridine;(4-methylphenyl)boronic acid;6-(4-methylphenyl)-3-(trifluoromethyl)imidazo[1,5-a]pyridine has a molecular weight of 677.25 g/mol, XLogP of 7.12, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(trifluoromethyl)imidazo[1,5-a]pyridine;(4-methylphenyl)boronic acid;6-(4-methylphenyl)-3-(trifluoromethyl)imidazo[1,5-a]pyridine is sourced from PubChem (CID 157174202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).