methyl 7-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate;hydrochloride

C20H21ClF6N4O3 — CID 74926859

IUPACmethyl 7-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate;hydrochloride
SMILESCOC(=O)c1nc(C(F)(F)F)n2c1C(C)N(C(=O)CC(N)Cc1cc(F)c(F)cc1F)CC2.Cl
InChIInChI=1S/C20H20F6N4O3.ClH/c1-9-17-16(18(32)33-2)28-19(20(24,25)26)30(17)4-3-29(9)15(31)7-11(27)5-10-6-13(22)14(23)8-12(10)21;/h6,8-9,11H,3-5,7,27H2,1-2H3;1H
InChIKeyYFVRJVGXBVKTIF-UHFFFAOYSA-N
MW514.85 g/mol
LogP3.39
Rot. Bonds5

About methyl 7-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate;hydrochloride

methyl 7-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate;hydrochloride (PubChem CID 74926859) has the molecular formula C20H21ClF6N4O3 and a molecular weight of 514.85 g/mol. Its IUPAC name is methyl 7-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 7-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate;hydrochloride
PubChem CID74926859
Molecular FormulaC20H21ClF6N4O3
Molecular Weight514.85 g/mol
Exact Mass514.12
IUPAC Namemethyl 7-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate;hydrochloride
SMILESCOC(=O)c1nc(C(F)(F)F)n2c1C(C)N(C(=O)CC(N)Cc1cc(F)c(F)cc1F)CC2.Cl
InChIInChI=1S/C20H20F6N4O3.ClH/c1-9-17-16(18(32)33-2)28-19(20(24,25)26)30(17)4-3-29(9)15(31)7-11(27)5-10-6-13(22)14(23)8-12(10)21;/h6,8-9,11H,3-5,7,27H2,1-2H3;1H
InChIKeyYFVRJVGXBVKTIF-UHFFFAOYSA-N
XLogP3.39
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.85
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze methyl 7-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate;hydrochloride?
The IUPAC name of methyl 7-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate;hydrochloride (CID 74926859) is methyl 7-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate;hydrochloride.
What is the SMILES notation for methyl 7-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate;hydrochloride?
The canonical SMILES for methyl 7-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate;hydrochloride is COC(=O)c1nc(C(F)(F)F)n2c1C(C)N(C(=O)CC(N)Cc1cc(F)c(F)cc1F)CC2.Cl.
What is the InChIKey of methyl 7-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate;hydrochloride?
The InChIKey is YFVRJVGXBVKTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F6N4O3.ClH/c1-9-17-16(18(32)33-2)28-19(20(24,25)26)30(17)4-3-29(9)15(31)7-11(27)5-10-6-13(22)14(23)8-12(10)21;/h6,8-9,11H,3-5,7,27H2,1-2H3;1H.
What are the key properties of methyl 7-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate;hydrochloride?
methyl 7-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate;hydrochloride has a molecular weight of 514.85 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate;hydrochloride is sourced from PubChem (CID 74926859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).