1-bromo-6-ethyl-3-(trifluoromethyl)imidazo[1,5-a]pyridine;methane;methanol;methyl 6-ethyl-3-(trifluoromethyl)imidazo[1,5-a]pyridine-1-carboxylate

C24H27BrF6N4O3 — CID 159525604

IUPAC1-bromo-6-ethyl-3-(trifluoromethyl)imidazo[1,5-a]pyridine;methane;methanol;methyl 6-ethyl-3-(trifluoromethyl)imidazo[1,5-a]pyridine-1-carboxylate
SMILESC.CCc1ccc2c(Br)nc(C(F)(F)F)n2c1.CCc1ccc2c(C(=O)OC)nc(C(F)(F)F)n2c1.CO
InChIInChI=1S/C12H11F3N2O2.C10H8BrF3N2.CH4O.CH4/c1-3-7-4-5-8-9(10(18)19-2)16-11(12(13,14)15)17(8)6-7;1-2-6-3-4-7-8(11)15-9(10(12,13)14)16(7)5-6;1-2;/h4-6H,3H2,1-2H3;3-5H,2H2,1H3;2H,1H3;1H4
InChIKeyMCINDIBVHOPCMS-UHFFFAOYSA-N
MW613.40 g/mol
LogP6.62
Rot. Bonds3

About 1-bromo-6-ethyl-3-(trifluoromethyl)imidazo[1,5-a]pyridine;methane;methanol;methyl 6-ethyl-3-(trifluoromethyl)imidazo[1,5-a]pyridine-1-carboxylate

1-bromo-6-ethyl-3-(trifluoromethyl)imidazo[1,5-a]pyridine;methane;methanol;methyl 6-ethyl-3-(trifluoromethyl)imidazo[1,5-a]pyridine-1-carboxylate (PubChem CID 159525604) has the molecular formula C24H27BrF6N4O3 and a molecular weight of 613.40 g/mol. Its IUPAC name is 1-bromo-6-ethyl-3-(trifluoromethyl)imidazo[1,5-a]pyridine;methane;methanol;methyl 6-ethyl-3-(trifluoromethyl)imidazo[1,5-a]pyridine-1-carboxylate.

Molecular Properties

Compound Name1-bromo-6-ethyl-3-(trifluoromethyl)imidazo[1,5-a]pyridine;methane;methanol;methyl 6-ethyl-3-(trifluoromethyl)imidazo[1,5-a]pyridine-1-carboxylate
PubChem CID159525604
Molecular FormulaC24H27BrF6N4O3
Molecular Weight613.40 g/mol
Exact Mass612.12
IUPAC Name1-bromo-6-ethyl-3-(trifluoromethyl)imidazo[1,5-a]pyridine;methane;methanol;methyl 6-ethyl-3-(trifluoromethyl)imidazo[1,5-a]pyridine-1-carboxylate
SMILESC.CCc1ccc2c(Br)nc(C(F)(F)F)n2c1.CCc1ccc2c(C(=O)OC)nc(C(F)(F)F)n2c1.CO
InChIInChI=1S/C12H11F3N2O2.C10H8BrF3N2.CH4O.CH4/c1-3-7-4-5-8-9(10(18)19-2)16-11(12(13,14)15)17(8)6-7;1-2-6-3-4-7-8(11)15-9(10(12,13)14)16(7)5-6;1-2;/h4-6H,3H2,1-2H3;3-5H,2H2,1H3;2H,1H3;1H4
InChIKeyMCINDIBVHOPCMS-UHFFFAOYSA-N
XLogP6.62
TPSA81.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.40
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-Piperidin-1-ylethyl 3-(trifluoromethyl)imidazo[1,5-a]pyridine-1-carboxylate
CID 44211014
Methyl 2-[3-bromo-6-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]imidazo[1,2-a]pyridin-2-yl]benzoate
CID 44212263
Methyl 2-[3-bromo-7-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]imidazo[1,2-a]pyridin-2-yl]benzoate
CID 44212264
Ethyl 3-(3-fluorophenyl)imidazo[1,5-a]pyridine-1-carboxylate
CID 102201579
Ethyl 3-(4-fluorophenyl)imidazo[1,5-a]pyridine-1-carboxylate
CID 154718869
Methyl 8-bromo-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene-11-carboxylate
CID 12158667
Methyl 7-bromo-3-methylimidazo[1,5-a]pyridine-1-carboxylate
CID 131442882
Ethyl 3-(4-fluorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]imidazo[1,2-a]pyridine-2-carboxylate
CID 51042499
Methyl 3-(4-fluorophenyl)imidazo[1,5-a]pyridine-1-carboxylate
CID 57436206
methyl (8E)-2-(4-fluorophenyl)-8-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-imidazo[1,2-a]pyridine-3-carboxylate
CID 58259698
methyl (8E)-3-(4-fluorophenyl)-8-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-imidazo[1,2-a]pyridine-2-carboxylate
CID 58259742
Ethyl 3-(2-fluorobenzyl)imidazo[1,5-a]pyridine-1-carboxylate
CID 59177857

Frequently Asked Questions

What is the IUPAC name of 1-bromo-6-ethyl-3-(trifluoromethyl)imidazo[1,5-a]pyridine;methane;methanol;methyl 6-ethyl-3-(trifluoromethyl)imidazo[1,5-a]pyridine-1-carboxylate?
The IUPAC name of 1-bromo-6-ethyl-3-(trifluoromethyl)imidazo[1,5-a]pyridine;methane;methanol;methyl 6-ethyl-3-(trifluoromethyl)imidazo[1,5-a]pyridine-1-carboxylate (CID 159525604) is 1-bromo-6-ethyl-3-(trifluoromethyl)imidazo[1,5-a]pyridine;methane;methanol;methyl 6-ethyl-3-(trifluoromethyl)imidazo[1,5-a]pyridine-1-carboxylate.
What is the SMILES notation for 1-bromo-6-ethyl-3-(trifluoromethyl)imidazo[1,5-a]pyridine;methane;methanol;methyl 6-ethyl-3-(trifluoromethyl)imidazo[1,5-a]pyridine-1-carboxylate?
The canonical SMILES for 1-bromo-6-ethyl-3-(trifluoromethyl)imidazo[1,5-a]pyridine;methane;methanol;methyl 6-ethyl-3-(trifluoromethyl)imidazo[1,5-a]pyridine-1-carboxylate is C.CCc1ccc2c(Br)nc(C(F)(F)F)n2c1.CCc1ccc2c(C(=O)OC)nc(C(F)(F)F)n2c1.CO.
What is the InChIKey of 1-bromo-6-ethyl-3-(trifluoromethyl)imidazo[1,5-a]pyridine;methane;methanol;methyl 6-ethyl-3-(trifluoromethyl)imidazo[1,5-a]pyridine-1-carboxylate?
The InChIKey is MCINDIBVHOPCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O2.C10H8BrF3N2.CH4O.CH4/c1-3-7-4-5-8-9(10(18)19-2)16-11(12(13,14)15)17(8)6-7;1-2-6-3-4-7-8(11)15-9(10(12,13)14)16(7)5-6;1-2;/h4-6H,3H2,1-2H3;3-5H,2H2,1H3;2H,1H3;1H4.
What are the key properties of 1-bromo-6-ethyl-3-(trifluoromethyl)imidazo[1,5-a]pyridine;methane;methanol;methyl 6-ethyl-3-(trifluoromethyl)imidazo[1,5-a]pyridine-1-carboxylate?
1-bromo-6-ethyl-3-(trifluoromethyl)imidazo[1,5-a]pyridine;methane;methanol;methyl 6-ethyl-3-(trifluoromethyl)imidazo[1,5-a]pyridine-1-carboxylate has a molecular weight of 613.40 g/mol, XLogP of 6.62, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-6-ethyl-3-(trifluoromethyl)imidazo[1,5-a]pyridine;methane;methanol;methyl 6-ethyl-3-(trifluoromethyl)imidazo[1,5-a]pyridine-1-carboxylate is sourced from PubChem (CID 159525604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).