methyl 3-(trifluoromethyl)imidazo[1,5-a]pyridine-6-carboxylate;oxolane;[3-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methanol

C23H22F6N4O4 — CID 157226890

IUPACmethyl 3-(trifluoromethyl)imidazo[1,5-a]pyridine-6-carboxylate;oxolane;[3-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methanol
SMILESC1CCOC1.COC(=O)c1ccc2cnc(C(F)(F)F)n2c1.OCc1ccc2cnc(C(F)(F)F)n2c1
InChIInChI=1S/C10H7F3N2O2.C9H7F3N2O.C4H8O/c1-17-8(16)6-2-3-7-4-14-9(10(11,12)13)15(7)5-6;10-9(11,12)8-13-3-7-2-1-6(5-15)4-14(7)8;1-2-4-5-3-1/h2-5H,1H3;1-4,15H,5H2;1-4H2
InChIKeyATQJTAXNUQOLHH-UHFFFAOYSA-N
MW532.44 g/mol
LogP4.78
Rot. Bonds2

About methyl 3-(trifluoromethyl)imidazo[1,5-a]pyridine-6-carboxylate;oxolane;[3-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methanol

methyl 3-(trifluoromethyl)imidazo[1,5-a]pyridine-6-carboxylate;oxolane;[3-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methanol (PubChem CID 157226890) has the molecular formula C23H22F6N4O4 and a molecular weight of 532.44 g/mol. Its IUPAC name is methyl 3-(trifluoromethyl)imidazo[1,5-a]pyridine-6-carboxylate;oxolane;[3-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methanol.

Molecular Properties

Compound Namemethyl 3-(trifluoromethyl)imidazo[1,5-a]pyridine-6-carboxylate;oxolane;[3-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methanol
PubChem CID157226890
Molecular FormulaC23H22F6N4O4
Molecular Weight532.44 g/mol
Exact Mass532.15
IUPAC Namemethyl 3-(trifluoromethyl)imidazo[1,5-a]pyridine-6-carboxylate;oxolane;[3-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methanol
SMILESC1CCOC1.COC(=O)c1ccc2cnc(C(F)(F)F)n2c1.OCc1ccc2cnc(C(F)(F)F)n2c1
InChIInChI=1S/C10H7F3N2O2.C9H7F3N2O.C4H8O/c1-17-8(16)6-2-3-7-4-14-9(10(11,12)13)15(7)5-6;10-9(11,12)8-13-3-7-2-1-6(5-15)4-14(7)8;1-2-4-5-3-1/h2-5H,1H3;1-4,15H,5H2;1-4H2
InChIKeyATQJTAXNUQOLHH-UHFFFAOYSA-N
XLogP4.78
TPSA90.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.44
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

Methyl imidazo[1,5-a]pyridine-6-carboxylate
CID 10511475
3-Methylimidazo[1,5-a]pyridine-6-carboxylic acid
CID 55264471
Methyl 2-imidazo[1,2-a]pyridin-6-yl-3-(2-methoxyethylamino)imidazo[1,2-a]pyridine-6-carboxylate
CID 155554029
Methyl 3-(cyclohexylamino)-2-imidazo[1,2-a]pyridin-6-ylimidazo[1,2-a]pyridine-6-carboxylate
CID 155558622
Methyl 2-imidazo[1,2-a]pyridin-6-yl-3-(2-morpholin-4-ylethylamino)imidazo[1,2-a]pyridine-6-carboxylate
CID 155566957
Methyl imidazo(1,5-a)pyridine-6-carboxylate hydrochloride
CID 137944170
2-(1,3-Dimethyl-2,6-dioxopurin-7-yl)ethyl 3-cyclopropyl-5-methylimidazo[1,5-a]pyridine-6-carboxylate
CID 75452138
[(1S)-1-(1-methylbenzimidazol-2-yl)ethyl] 6-methylpyridine-3-carboxylate
CID 96566910
Methyl 2-[[2-(6-fluoro-2-pyridinyl)imidazol-1-yl]methyl]-3-propylimidazo[4,5-b]pyridine-6-carboxylate
CID 22380258
2-Fluoroethyl 2-[6-(dimethylamino)-3-pyridinyl]imidazo[1,2-a]pyridine-6-carboxylate
CID 25184006
2-Fluoroethyl 2-[6-(methylamino)-3-pyridinyl]imidazo[1,2-a]pyridine-6-carboxylate
CID 25184008
2-Fluoroethyl 2-(6-fluoropyridin-3-yl)imidazo[2,1-f]pyridine-6-carboxylate
CID 25184009

Frequently Asked Questions

What is the IUPAC name of methyl 3-(trifluoromethyl)imidazo[1,5-a]pyridine-6-carboxylate;oxolane;[3-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methanol?
The IUPAC name of methyl 3-(trifluoromethyl)imidazo[1,5-a]pyridine-6-carboxylate;oxolane;[3-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methanol (CID 157226890) is methyl 3-(trifluoromethyl)imidazo[1,5-a]pyridine-6-carboxylate;oxolane;[3-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methanol.
What is the SMILES notation for methyl 3-(trifluoromethyl)imidazo[1,5-a]pyridine-6-carboxylate;oxolane;[3-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methanol?
The canonical SMILES for methyl 3-(trifluoromethyl)imidazo[1,5-a]pyridine-6-carboxylate;oxolane;[3-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methanol is C1CCOC1.COC(=O)c1ccc2cnc(C(F)(F)F)n2c1.OCc1ccc2cnc(C(F)(F)F)n2c1.
What is the InChIKey of methyl 3-(trifluoromethyl)imidazo[1,5-a]pyridine-6-carboxylate;oxolane;[3-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methanol?
The InChIKey is ATQJTAXNUQOLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3N2O2.C9H7F3N2O.C4H8O/c1-17-8(16)6-2-3-7-4-14-9(10(11,12)13)15(7)5-6;10-9(11,12)8-13-3-7-2-1-6(5-15)4-14(7)8;1-2-4-5-3-1/h2-5H,1H3;1-4,15H,5H2;1-4H2.
What are the key properties of methyl 3-(trifluoromethyl)imidazo[1,5-a]pyridine-6-carboxylate;oxolane;[3-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methanol?
methyl 3-(trifluoromethyl)imidazo[1,5-a]pyridine-6-carboxylate;oxolane;[3-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methanol has a molecular weight of 532.44 g/mol, XLogP of 4.78, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(trifluoromethyl)imidazo[1,5-a]pyridine-6-carboxylate;oxolane;[3-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methanol is sourced from PubChem (CID 157226890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).