tert-butyl 3-oxo-7-[2-[(E)-1,1,1-trifluoro-4-(4-fluorophenyl)-4-iminobut-2-en-2-yl]-1H-imidazole-5-carbonyl]-5,6,8,8a-tetrahydro-2H-imidazo[1,2-a]pyrazine-1-carboxylate

C25H26F4N6O4 — CID 137118073

IUPACtert-butyl 3-oxo-7-[2-[(E)-1,1,1-trifluoro-4-(4-fluorophenyl)-4-iminobut-2-en-2-yl]-1H-imidazole-5-carbonyl]-5,6,8,8a-tetrahydro-2H-imidazo[1,2-a]pyrazine-1-carboxylate
SMILES[H]/N=C(/C=C(\c1ncc(C(=O)N2CCN3C(=O)CN(C(=O)OC(C)(C)C)C3C2)[nH]1)C(F)(F)F)c1ccc(F)cc1
InChIInChI=1S/C25H26F4N6O4/c1-24(2,3)39-23(38)35-13-20(36)34-9-8-33(12-19(34)35)22(37)18-11-31-21(32-18)16(25(27,28)29)10-17(30)14-4-6-15(26)7-5-14/h4-7,10-11,19,30H,8-9,12-13H2,1-3H3,(H,31,32)/b16-10+,30-17-
InChIKeyMBUMWKAYJXGCPQ-SDVDNWJVSA-N
MW550.51 g/mol
LogP3.42
Rot. Bonds4

About tert-butyl 3-oxo-7-[2-[(E)-1,1,1-trifluoro-4-(4-fluorophenyl)-4-iminobut-2-en-2-yl]-1H-imidazole-5-carbonyl]-5,6,8,8a-tetrahydro-2H-imidazo[1,2-a]pyrazine-1-carboxylate

tert-butyl 3-oxo-7-[2-[(E)-1,1,1-trifluoro-4-(4-fluorophenyl)-4-iminobut-2-en-2-yl]-1H-imidazole-5-carbonyl]-5,6,8,8a-tetrahydro-2H-imidazo[1,2-a]pyrazine-1-carboxylate (PubChem CID 137118073) has the molecular formula C25H26F4N6O4 and a molecular weight of 550.51 g/mol. Its IUPAC name is tert-butyl 3-oxo-7-[2-[(E)-1,1,1-trifluoro-4-(4-fluorophenyl)-4-iminobut-2-en-2-yl]-1H-imidazole-5-carbonyl]-5,6,8,8a-tetrahydro-2H-imidazo[1,2-a]pyrazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-oxo-7-[2-[(E)-1,1,1-trifluoro-4-(4-fluorophenyl)-4-iminobut-2-en-2-yl]-1H-imidazole-5-carbonyl]-5,6,8,8a-tetrahydro-2H-imidazo[1,2-a]pyrazine-1-carboxylate
PubChem CID137118073
Molecular FormulaC25H26F4N6O4
Molecular Weight550.51 g/mol
Exact Mass550.20
IUPAC Nametert-butyl 3-oxo-7-[2-[(E)-1,1,1-trifluoro-4-(4-fluorophenyl)-4-iminobut-2-en-2-yl]-1H-imidazole-5-carbonyl]-5,6,8,8a-tetrahydro-2H-imidazo[1,2-a]pyrazine-1-carboxylate
SMILES[H]/N=C(/C=C(\c1ncc(C(=O)N2CCN3C(=O)CN(C(=O)OC(C)(C)C)C3C2)[nH]1)C(F)(F)F)c1ccc(F)cc1
InChIInChI=1S/C25H26F4N6O4/c1-24(2,3)39-23(38)35-13-20(36)34-9-8-33(12-19(34)35)22(37)18-11-31-21(32-18)16(25(27,28)29)10-17(30)14-4-6-15(26)7-5-14/h4-7,10-11,19,30H,8-9,12-13H2,1-3H3,(H,31,32)/b16-10+,30-17-
InChIKeyMBUMWKAYJXGCPQ-SDVDNWJVSA-N
XLogP3.42
TPSA122.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.51
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze tert-butyl 3-oxo-7-[2-[(E)-1,1,1-trifluoro-4-(4-fluorophenyl)-4-iminobut-2-en-2-yl]-1H-imidazole-5-carbonyl]-5,6,8,8a-tetrahydro-2H-imidazo[1,2-a]pyrazine-1-carboxylate with MolForge

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Related Compounds

[(Z)-1-(4-fluorophenyl)-3-[5-[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-1H-imidazol-2-yl]but-2-enylidene]azanium
CID 144817359
7-[2-[(Z)-1-cyclopropyl-3-(4-fluorophenyl)-3-iminoprop-1-enyl]-1H-imidazole-5-carbonyl]-2-(2,2-dimethylpropyl)-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one
CID 137035437
[4-(1-aminocyclobutanecarbonyl)-3-methylpiperazin-1-yl]-[2-[(Z)-1-(4-fluorophenyl)-1-imino-4-methylpent-2-en-3-yl]-1H-imidazol-5-yl]methanone
CID 137158332
2-[(Z)-1-(4-fluorophenyl)-1-imino-4,4-dimethylpent-2-en-3-yl]-1H-imidazole-5-carbaldehyde;(2-methyl-1H-imidazol-5-yl)-(3,3,4-trimethylpiperazin-1-yl)methanone
CID 144817294
[(Z)-3-[5-[2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-1H-imidazol-2-yl]-1-(4-fluorophenyl)-4-methylpent-2-enylidene]azanium
CID 144817771
2-[(Z)-1-(4-fluorophenyl)-1-imino-4,4-dimethylpent-2-en-3-yl]-1H-imidazole-5-carbaldehyde;3-hydroxy-3-methyl-1-(3,3,4-trimethylpiperazin-1-yl)butan-1-one
CID 144817660
[(E)-4,4,4-trifluoro-1-(4-fluorophenyl)-3-[5-[4-(1-hydroxycyclobutanecarbonyl)-2,2-dimethylpiperazine-1-carbonyl]-1H-imidazol-2-yl]but-2-enylidene]azanium
CID 144817309
3-cyclobutyl-1-(4-methylpiperazin-1-yl)propan-1-one;2-[(Z)-1-(4-fluorophenyl)-1-imino-4-methylpent-2-en-3-yl]-1H-imidazole-5-carbaldehyde
CID 144817762
[(Z)-3-[5-[(2R,8aS)-2-(2,2-dimethylpropyl)-3-oxo-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazine-7-carbonyl]-1H-imidazol-2-yl]-1-(4-fluorophenyl)prop-2-enylidene]azanium
CID 144817828
tert-butyl (2S)-4-(benzenecarboximidoyl)-2-methylpiperazine-1-carboxylate
CID 58852064
tert-butyl 4-[5-[1-(4-fluorophenyl)ethenyl]pyrimidin-2-yl]-3-(hydroxymethyl)piperazine-1-carboxylate
CID 118023329
6-[(2R,5S)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 131732217

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-oxo-7-[2-[(E)-1,1,1-trifluoro-4-(4-fluorophenyl)-4-iminobut-2-en-2-yl]-1H-imidazole-5-carbonyl]-5,6,8,8a-tetrahydro-2H-imidazo[1,2-a]pyrazine-1-carboxylate?
The IUPAC name of tert-butyl 3-oxo-7-[2-[(E)-1,1,1-trifluoro-4-(4-fluorophenyl)-4-iminobut-2-en-2-yl]-1H-imidazole-5-carbonyl]-5,6,8,8a-tetrahydro-2H-imidazo[1,2-a]pyrazine-1-carboxylate (CID 137118073) is tert-butyl 3-oxo-7-[2-[(E)-1,1,1-trifluoro-4-(4-fluorophenyl)-4-iminobut-2-en-2-yl]-1H-imidazole-5-carbonyl]-5,6,8,8a-tetrahydro-2H-imidazo[1,2-a]pyrazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-oxo-7-[2-[(E)-1,1,1-trifluoro-4-(4-fluorophenyl)-4-iminobut-2-en-2-yl]-1H-imidazole-5-carbonyl]-5,6,8,8a-tetrahydro-2H-imidazo[1,2-a]pyrazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-oxo-7-[2-[(E)-1,1,1-trifluoro-4-(4-fluorophenyl)-4-iminobut-2-en-2-yl]-1H-imidazole-5-carbonyl]-5,6,8,8a-tetrahydro-2H-imidazo[1,2-a]pyrazine-1-carboxylate is [H]/N=C(/C=C(\c1ncc(C(=O)N2CCN3C(=O)CN(C(=O)OC(C)(C)C)C3C2)[nH]1)C(F)(F)F)c1ccc(F)cc1.
What is the InChIKey of tert-butyl 3-oxo-7-[2-[(E)-1,1,1-trifluoro-4-(4-fluorophenyl)-4-iminobut-2-en-2-yl]-1H-imidazole-5-carbonyl]-5,6,8,8a-tetrahydro-2H-imidazo[1,2-a]pyrazine-1-carboxylate?
The InChIKey is MBUMWKAYJXGCPQ-SDVDNWJVSA-N. The full InChI is InChI=1S/C25H26F4N6O4/c1-24(2,3)39-23(38)35-13-20(36)34-9-8-33(12-19(34)35)22(37)18-11-31-21(32-18)16(25(27,28)29)10-17(30)14-4-6-15(26)7-5-14/h4-7,10-11,19,30H,8-9,12-13H2,1-3H3,(H,31,32)/b16-10+,30-17-.
What are the key properties of tert-butyl 3-oxo-7-[2-[(E)-1,1,1-trifluoro-4-(4-fluorophenyl)-4-iminobut-2-en-2-yl]-1H-imidazole-5-carbonyl]-5,6,8,8a-tetrahydro-2H-imidazo[1,2-a]pyrazine-1-carboxylate?
tert-butyl 3-oxo-7-[2-[(E)-1,1,1-trifluoro-4-(4-fluorophenyl)-4-iminobut-2-en-2-yl]-1H-imidazole-5-carbonyl]-5,6,8,8a-tetrahydro-2H-imidazo[1,2-a]pyrazine-1-carboxylate has a molecular weight of 550.51 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-oxo-7-[2-[(E)-1,1,1-trifluoro-4-(4-fluorophenyl)-4-iminobut-2-en-2-yl]-1H-imidazole-5-carbonyl]-5,6,8,8a-tetrahydro-2H-imidazo[1,2-a]pyrazine-1-carboxylate is sourced from PubChem (CID 137118073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).