tert-butyl N-[(2R)-4-oxo-4-[1-thiophen-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate

C26H26F6N4O3S — CID 143807472

IUPACtert-butyl N-[(2R)-4-oxo-4-[1-thiophen-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)N1CCn2c(C(F)(F)F)nc(-c3cccs3)c2C1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C26H26F6N4O3S/c1-25(2,3)39-24(38)33-15(9-14-10-17(28)18(29)12-16(14)27)11-21(37)35-6-7-36-19(13-35)22(20-5-4-8-40-20)34-23(36)26(30,31)32/h4-5,8,10,12,15H,6-7,9,11,13H2,1-3H3,(H,33,38)/t15-/m1/s1
InChIKeyHHFBIGGKWUANRR-OAHLLOKOSA-N
MW588.57 g/mol
LogP5.92
Rot. Bonds6

About tert-butyl N-[(2R)-4-oxo-4-[1-thiophen-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate

tert-butyl N-[(2R)-4-oxo-4-[1-thiophen-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate (PubChem CID 143807472) has the molecular formula C26H26F6N4O3S and a molecular weight of 588.57 g/mol. Its IUPAC name is tert-butyl N-[(2R)-4-oxo-4-[1-thiophen-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-4-oxo-4-[1-thiophen-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
PubChem CID143807472
Molecular FormulaC26H26F6N4O3S
Molecular Weight588.57 g/mol
Exact Mass588.16
IUPAC Nametert-butyl N-[(2R)-4-oxo-4-[1-thiophen-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)N1CCn2c(C(F)(F)F)nc(-c3cccs3)c2C1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C26H26F6N4O3S/c1-25(2,3)39-24(38)33-15(9-14-10-17(28)18(29)12-16(14)27)11-21(37)35-6-7-36-19(13-35)22(20-5-4-8-40-20)34-23(36)26(30,31)32/h4-5,8,10,12,15H,6-7,9,11,13H2,1-3H3,(H,33,38)/t15-/m1/s1
InChIKeyHHFBIGGKWUANRR-OAHLLOKOSA-N
XLogP5.92
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.57
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2R)-4-[1-(furan-3-yl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
CID 143807569
tert-butyl N-[4-[1-(4-amino-3-fluorophenyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
CID 174593678
tert-butyl N-[4-[1-(6-fluoro-3-pyridinyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
CID 174593527
tert-butyl N-[(2R)-4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
CID 174608436
3-amino-1-[1-thiophen-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 174608491
tert-butyl N-[(2R)-4-[1-(dimethylamino)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
CID 152656020
tert-butyl N-[4-oxo-4-[1-(oxocarbamoyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
CID 89028106
tert-butyl N-[(2R)-4-[1-[cyclopropylidene(hydroxy)methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
CID 89028191
methyl 2-[[7-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carbonyl]amino]acetate
CID 59548956
benzyl 7-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate
CID 59548958
tert-butyl N-[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
CID 56962685
tert-butyl N-[4-[1-bromo-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1-[5-fluoro-2,4-bis(phosphanyl)phenyl]-4-oxobutan-2-yl]carbamate
CID 143807669

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-4-oxo-4-[1-thiophen-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-4-oxo-4-[1-thiophen-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate (CID 143807472) is tert-butyl N-[(2R)-4-oxo-4-[1-thiophen-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-4-oxo-4-[1-thiophen-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-4-oxo-4-[1-thiophen-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CC(=O)N1CCn2c(C(F)(F)F)nc(-c3cccs3)c2C1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of tert-butyl N-[(2R)-4-oxo-4-[1-thiophen-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate?
The InChIKey is HHFBIGGKWUANRR-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H26F6N4O3S/c1-25(2,3)39-24(38)33-15(9-14-10-17(28)18(29)12-16(14)27)11-21(37)35-6-7-36-19(13-35)22(20-5-4-8-40-20)34-23(36)26(30,31)32/h4-5,8,10,12,15H,6-7,9,11,13H2,1-3H3,(H,33,38)/t15-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-4-oxo-4-[1-thiophen-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate?
tert-butyl N-[(2R)-4-oxo-4-[1-thiophen-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate has a molecular weight of 588.57 g/mol, XLogP of 5.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-4-oxo-4-[1-thiophen-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate is sourced from PubChem (CID 143807472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).