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

C29H30F6N4O5S — CID 174608436

IUPACtert-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
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)N1CCn2c(C(F)(F)F)nc(-c3ccc(S(C)(=O)=O)cc3)c2C1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C29H30F6N4O5S/c1-28(2,3)44-27(41)36-18(11-17-12-21(31)22(32)14-20(17)30)13-24(40)38-9-10-39-23(15-38)25(37-26(39)29(33,34)35)16-5-7-19(8-6-16)45(4,42)43/h5-8,12,14,18H,9-11,13,15H2,1-4H3,(H,36,41)/t18-/m1/s1
InChIKeyUNPSLXROENHWHE-GOSISDBHSA-N
MW660.64 g/mol
LogP5.26
Rot. Bonds7

About 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

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 (PubChem CID 174608436) has the molecular formula C29H30F6N4O5S and a molecular weight of 660.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID174608436
Molecular FormulaC29H30F6N4O5S
Molecular Weight660.64 g/mol
Exact Mass660.18
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)N1CCn2c(C(F)(F)F)nc(-c3ccc(S(C)(=O)=O)cc3)c2C1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C29H30F6N4O5S/c1-28(2,3)44-27(41)36-18(11-17-12-21(31)22(32)14-20(17)30)13-24(40)38-9-10-39-23(15-38)25(37-26(39)29(33,34)35)16-5-7-19(8-6-16)45(4,42)43/h5-8,12,14,18H,9-11,13,15H2,1-4H3,(H,36,41)/t18-/m1/s1
InChIKeyUNPSLXROENHWHE-GOSISDBHSA-N
XLogP5.26
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.64
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-(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-[(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
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-[(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
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
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
ethyl 7-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate;7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylic acid;hydrochloride
CID 174586826

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N[C@@H](CC(=O)N1CCn2c(C(F)(F)F)nc(-c3ccc(S(C)(=O)=O)cc3)c2C1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of 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?
The InChIKey is UNPSLXROENHWHE-GOSISDBHSA-N. The full InChI is InChI=1S/C29H30F6N4O5S/c1-28(2,3)44-27(41)36-18(11-17-12-21(31)22(32)14-20(17)30)13-24(40)38-9-10-39-23(15-38)25(37-26(39)29(33,34)35)16-5-7-19(8-6-16)45(4,42)43/h5-8,12,14,18H,9-11,13,15H2,1-4H3,(H,36,41)/t18-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 660.64 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174608436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).