3-ethyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-8-[2-[4-(trifluoromethyl)phenyl]ethyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylic acid

C23H28F3N3O4 — CID 66734099

IUPAC3-ethyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-8-[2-[4-(trifluoromethyl)phenyl]ethyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylic acid
SMILESCCc1nc(C(=O)O)c2n1CCN(C(=O)OC(C)(C)C)C2CCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H28F3N3O4/c1-5-17-27-18(20(30)31)19-16(11-8-14-6-9-15(10-7-14)23(24,25)26)28(12-13-29(17)19)21(32)33-22(2,3)4/h6-7,9-10,16H,5,8,11-13H2,1-4H3,(H,30,31)
InChIKeyMRBUNAZWAINKKY-UHFFFAOYSA-N
MW467.49 g/mol
LogP5.09
Rot. Bonds5

About 3-ethyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-8-[2-[4-(trifluoromethyl)phenyl]ethyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylic acid

3-ethyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-8-[2-[4-(trifluoromethyl)phenyl]ethyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylic acid (PubChem CID 66734099) has the molecular formula C23H28F3N3O4 and a molecular weight of 467.49 g/mol. Its IUPAC name is 3-ethyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-8-[2-[4-(trifluoromethyl)phenyl]ethyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-8-[2-[4-(trifluoromethyl)phenyl]ethyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylic acid
PubChem CID66734099
Molecular FormulaC23H28F3N3O4
Molecular Weight467.49 g/mol
Exact Mass467.20
IUPAC Name3-ethyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-8-[2-[4-(trifluoromethyl)phenyl]ethyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylic acid
SMILESCCc1nc(C(=O)O)c2n1CCN(C(=O)OC(C)(C)C)C2CCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H28F3N3O4/c1-5-17-27-18(20(30)31)19-16(11-8-14-6-9-15(10-7-14)23(24,25)26)28(12-13-29(17)19)21(32)33-22(2,3)4/h6-7,9-10,16H,5,8,11-13H2,1-4H3,(H,30,31)
InChIKeyMRBUNAZWAINKKY-UHFFFAOYSA-N
XLogP5.09
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.49
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-8-[2-[4-(trifluoromethyl)phenyl]ethyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylic acid?
The IUPAC name of 3-ethyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-8-[2-[4-(trifluoromethyl)phenyl]ethyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylic acid (CID 66734099) is 3-ethyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-8-[2-[4-(trifluoromethyl)phenyl]ethyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylic acid.
What is the SMILES notation for 3-ethyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-8-[2-[4-(trifluoromethyl)phenyl]ethyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylic acid?
The canonical SMILES for 3-ethyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-8-[2-[4-(trifluoromethyl)phenyl]ethyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylic acid is CCc1nc(C(=O)O)c2n1CCN(C(=O)OC(C)(C)C)C2CCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-ethyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-8-[2-[4-(trifluoromethyl)phenyl]ethyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylic acid?
The InChIKey is MRBUNAZWAINKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N3O4/c1-5-17-27-18(20(30)31)19-16(11-8-14-6-9-15(10-7-14)23(24,25)26)28(12-13-29(17)19)21(32)33-22(2,3)4/h6-7,9-10,16H,5,8,11-13H2,1-4H3,(H,30,31).
What are the key properties of 3-ethyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-8-[2-[4-(trifluoromethyl)phenyl]ethyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylic acid?
3-ethyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-8-[2-[4-(trifluoromethyl)phenyl]ethyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylic acid has a molecular weight of 467.49 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-8-[2-[4-(trifluoromethyl)phenyl]ethyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylic acid is sourced from PubChem (CID 66734099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).