6-ethyl-3-(trifluoromethyl)imidazo[1,5-a]pyridine-1-carboxylic acid;methyl 6-ethyl-3-(trifluoromethyl)imidazo[1,5-a]pyridine-1-carboxylate

C23H20F6N4O4 — CID 159804187

IUPAC6-ethyl-3-(trifluoromethyl)imidazo[1,5-a]pyridine-1-carboxylic acid;methyl 6-ethyl-3-(trifluoromethyl)imidazo[1,5-a]pyridine-1-carboxylate
SMILESCCc1ccc2c(C(=O)O)nc(C(F)(F)F)n2c1.CCc1ccc2c(C(=O)OC)nc(C(F)(F)F)n2c1
InChIInChI=1S/C12H11F3N2O2.C11H9F3N2O2/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(9(17)18)15-10(11(12,13)14)16(7)5-6/h4-6H,3H2,1-2H3;3-5H,2H2,1H3,(H,17,18)
InChIKeyNKEIOSLOZHKXAD-UHFFFAOYSA-N
MW530.43 g/mol
LogP5.32
Rot. Bonds4

About 6-ethyl-3-(trifluoromethyl)imidazo[1,5-a]pyridine-1-carboxylic acid;methyl 6-ethyl-3-(trifluoromethyl)imidazo[1,5-a]pyridine-1-carboxylate

6-ethyl-3-(trifluoromethyl)imidazo[1,5-a]pyridine-1-carboxylic acid;methyl 6-ethyl-3-(trifluoromethyl)imidazo[1,5-a]pyridine-1-carboxylate (PubChem CID 159804187) has the molecular formula C23H20F6N4O4 and a molecular weight of 530.43 g/mol. Its IUPAC name is 6-ethyl-3-(trifluoromethyl)imidazo[1,5-a]pyridine-1-carboxylic acid;methyl 6-ethyl-3-(trifluoromethyl)imidazo[1,5-a]pyridine-1-carboxylate.

Molecular Properties

Compound Name6-ethyl-3-(trifluoromethyl)imidazo[1,5-a]pyridine-1-carboxylic acid;methyl 6-ethyl-3-(trifluoromethyl)imidazo[1,5-a]pyridine-1-carboxylate
PubChem CID159804187
Molecular FormulaC23H20F6N4O4
Molecular Weight530.43 g/mol
Exact Mass530.14
IUPAC Name6-ethyl-3-(trifluoromethyl)imidazo[1,5-a]pyridine-1-carboxylic acid;methyl 6-ethyl-3-(trifluoromethyl)imidazo[1,5-a]pyridine-1-carboxylate
SMILESCCc1ccc2c(C(=O)O)nc(C(F)(F)F)n2c1.CCc1ccc2c(C(=O)OC)nc(C(F)(F)F)n2c1
InChIInChI=1S/C12H11F3N2O2.C11H9F3N2O2/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(9(17)18)15-10(11(12,13)14)16(7)5-6/h4-6H,3H2,1-2H3;3-5H,2H2,1H3,(H,17,18)
InChIKeyNKEIOSLOZHKXAD-UHFFFAOYSA-N
XLogP5.32
TPSA98.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.43
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Ethyl 2-phenylimidazo[1,2-a]pyridine-3-carboxylate
CID 1473601
Ethyl 6-methyl-2-phenylimidazo[1,2-a]pyridine-3-carboxylate
CID 1473602
Ethyl 7-methyl-2-phenylimidazo[1,2-a]pyridine-3-carboxylate
CID 1473603
Ethyl 8-methyl-2-phenylimidazo[1,2-a]pyridine-3-carboxylate
CID 1473604
2-[4-(2-Ethyl-5,7-dimethyl-imidazo[4,5-b]pyridin-3-ylmethyl)-phenyl]-nicotinic acid
CID 44320733
Benzyl 7-methyl-2-phenyl-imidazo[1,2-a]pyridine-3-carboxylate
CID 57384113
Benzyl 2,6-dimethylimidazo[1,2-a]pyridine-3-carboxylate
CID 118706489
Ethyl 2-(4-methylphenyl)imidazo[1,2-a]pyridine-3-carboxylate
CID 10802698
Lithium 2-[5-[[2-butyl-5-(hydroxymethyl)imidazol-1-yl]methyl]indol-1-yl]benzoate
CID 44284175
6-Methyl-2-p-tolyl-imidazo[1,2-a]pyridine-3-carboxylic acid ethyl ester
CID 10589884
2-[5-[[2-Butyl-5-(hydroxymethyl)imidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 18950379
3-(Trifluoromethyl)imidazo[1,5-a]pyridine-1-carboxylic acid
CID 17766438

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-3-(trifluoromethyl)imidazo[1,5-a]pyridine-1-carboxylic acid;methyl 6-ethyl-3-(trifluoromethyl)imidazo[1,5-a]pyridine-1-carboxylate?
The IUPAC name of 6-ethyl-3-(trifluoromethyl)imidazo[1,5-a]pyridine-1-carboxylic acid;methyl 6-ethyl-3-(trifluoromethyl)imidazo[1,5-a]pyridine-1-carboxylate (CID 159804187) is 6-ethyl-3-(trifluoromethyl)imidazo[1,5-a]pyridine-1-carboxylic acid;methyl 6-ethyl-3-(trifluoromethyl)imidazo[1,5-a]pyridine-1-carboxylate.
What is the SMILES notation for 6-ethyl-3-(trifluoromethyl)imidazo[1,5-a]pyridine-1-carboxylic acid;methyl 6-ethyl-3-(trifluoromethyl)imidazo[1,5-a]pyridine-1-carboxylate?
The canonical SMILES for 6-ethyl-3-(trifluoromethyl)imidazo[1,5-a]pyridine-1-carboxylic acid;methyl 6-ethyl-3-(trifluoromethyl)imidazo[1,5-a]pyridine-1-carboxylate is CCc1ccc2c(C(=O)O)nc(C(F)(F)F)n2c1.CCc1ccc2c(C(=O)OC)nc(C(F)(F)F)n2c1.
What is the InChIKey of 6-ethyl-3-(trifluoromethyl)imidazo[1,5-a]pyridine-1-carboxylic acid;methyl 6-ethyl-3-(trifluoromethyl)imidazo[1,5-a]pyridine-1-carboxylate?
The InChIKey is NKEIOSLOZHKXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O2.C11H9F3N2O2/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(9(17)18)15-10(11(12,13)14)16(7)5-6/h4-6H,3H2,1-2H3;3-5H,2H2,1H3,(H,17,18).
What are the key properties of 6-ethyl-3-(trifluoromethyl)imidazo[1,5-a]pyridine-1-carboxylic acid;methyl 6-ethyl-3-(trifluoromethyl)imidazo[1,5-a]pyridine-1-carboxylate?
6-ethyl-3-(trifluoromethyl)imidazo[1,5-a]pyridine-1-carboxylic acid;methyl 6-ethyl-3-(trifluoromethyl)imidazo[1,5-a]pyridine-1-carboxylate has a molecular weight of 530.43 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-3-(trifluoromethyl)imidazo[1,5-a]pyridine-1-carboxylic acid;methyl 6-ethyl-3-(trifluoromethyl)imidazo[1,5-a]pyridine-1-carboxylate is sourced from PubChem (CID 159804187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).