7-[8-amino-3-(3-hydroxy-3-methylcyclobutyl)imidazo[1,5-a]pyrazin-1-yl]-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]isoquinolin-1-one

C24H19F3N6O2S — CID 178177094

IUPAC7-[8-amino-3-(3-hydroxy-3-methylcyclobutyl)imidazo[1,5-a]pyrazin-1-yl]-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]isoquinolin-1-one
SMILESCC1(O)CC(c2nc(-c3ccc4ccn(-c5csc(C(F)(F)F)n5)c(=O)c4c3)c3c(N)nccn23)C1
InChIInChI=1S/C24H19F3N6O2S/c1-23(35)9-14(10-23)20-31-17(18-19(28)29-5-7-33(18)20)13-3-2-12-4-6-32(21(34)15(12)8-13)16-11-36-22(30-16)24(25,26)27/h2-8,11,14,35H,9-10H2,1H3,(H2,28,29)
InChIKeyOYNDCENBELVLHY-UHFFFAOYSA-N
MW512.52 g/mol
LogP4.39
Rot. Bonds3

About 7-[8-amino-3-(3-hydroxy-3-methylcyclobutyl)imidazo[1,5-a]pyrazin-1-yl]-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]isoquinolin-1-one

7-[8-amino-3-(3-hydroxy-3-methylcyclobutyl)imidazo[1,5-a]pyrazin-1-yl]-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]isoquinolin-1-one (PubChem CID 178177094) has the molecular formula C24H19F3N6O2S and a molecular weight of 512.52 g/mol. Its IUPAC name is 7-[8-amino-3-(3-hydroxy-3-methylcyclobutyl)imidazo[1,5-a]pyrazin-1-yl]-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]isoquinolin-1-one.

Molecular Properties

Compound Name7-[8-amino-3-(3-hydroxy-3-methylcyclobutyl)imidazo[1,5-a]pyrazin-1-yl]-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]isoquinolin-1-one
PubChem CID178177094
Molecular FormulaC24H19F3N6O2S
Molecular Weight512.52 g/mol
Exact Mass512.12
IUPAC Name7-[8-amino-3-(3-hydroxy-3-methylcyclobutyl)imidazo[1,5-a]pyrazin-1-yl]-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]isoquinolin-1-one
SMILESCC1(O)CC(c2nc(-c3ccc4ccn(-c5csc(C(F)(F)F)n5)c(=O)c4c3)c3c(N)nccn23)C1
InChIInChI=1S/C24H19F3N6O2S/c1-23(35)9-14(10-23)20-31-17(18-19(28)29-5-7-33(18)20)13-3-2-12-4-6-32(21(34)15(12)8-13)16-11-36-22(30-16)24(25,26)27/h2-8,11,14,35H,9-10H2,1H3,(H2,28,29)
InChIKeyOYNDCENBELVLHY-UHFFFAOYSA-N
XLogP4.39
TPSA111.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.52
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

7-[8-amino-3-(3-hydroxy-3-methylcyclobutyl)imidazo[1,5-a]pyrazin-1-yl]-2-[1-(trifluoromethyl)cyclopropyl]isoquinolin-1-one
CID 178177680
7-[8-amino-3-(3-hydroxy-3-methylcyclobutyl)imidazo[1,5-a]pyrazin-1-yl]-2-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]isoquinolin-1-one
CID 178177322
7-[8-amino-3-(3-hydroxy-3-methylcyclobutyl)imidazo[1,5-a]pyrazin-1-yl]-2-cuban-1-ylisoquinolin-1-one
CID 178177177
7-[8-amino-3-(3-hydroxy-3-methylcyclobutyl)imidazo[1,5-a]pyrazin-1-yl]-2-(4,4-difluoro-1-methylcyclohexyl)isoquinolin-1-one
CID 178177505
3-[8-amino-1-(1-methyl-2-phenylbenzimidazol-5-yl)imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclobutan-1-ol
CID 59133172
3-[8-amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]-1-(trideuteriomethyl)cyclobutan-1-ol
CID 52915009
7-[8-amino-3-(3-hydroxy-3-methylcyclobutyl)imidazo[1,5-a]pyrazin-1-yl]-6-fluoro-4-methoxy-2-phenylisoquinolin-1-one
CID 178177100
7-[8-amino-3-(3-hydroxy-3-methylcyclobutyl)imidazo[1,5-a]pyrazin-1-yl]-2-(1-bicyclo[1.1.1]pentanyl)-4-ethoxy-6-fluoroisoquinolin-1-one
CID 178177149
3-[8-amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]-1-(azetidin-1-yl)cyclobutan-1-ol
CID 70905162
[3-[8-amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]-1-(hydroxymethyl)cyclobutyl]oxidanium
CID 143120577
3-[8-amino-1-(1-ethyl-2-phenyl-3a,7a-dihydrobenzimidazol-5-yl)imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclobutan-1-ol
CID 70954038
(6R,8aS)-6-[8-amino-1-[4-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]propyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 121456568

Frequently Asked Questions

What is the IUPAC name of 7-[8-amino-3-(3-hydroxy-3-methylcyclobutyl)imidazo[1,5-a]pyrazin-1-yl]-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]isoquinolin-1-one?
The IUPAC name of 7-[8-amino-3-(3-hydroxy-3-methylcyclobutyl)imidazo[1,5-a]pyrazin-1-yl]-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]isoquinolin-1-one (CID 178177094) is 7-[8-amino-3-(3-hydroxy-3-methylcyclobutyl)imidazo[1,5-a]pyrazin-1-yl]-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]isoquinolin-1-one.
What is the SMILES notation for 7-[8-amino-3-(3-hydroxy-3-methylcyclobutyl)imidazo[1,5-a]pyrazin-1-yl]-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]isoquinolin-1-one?
The canonical SMILES for 7-[8-amino-3-(3-hydroxy-3-methylcyclobutyl)imidazo[1,5-a]pyrazin-1-yl]-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]isoquinolin-1-one is CC1(O)CC(c2nc(-c3ccc4ccn(-c5csc(C(F)(F)F)n5)c(=O)c4c3)c3c(N)nccn23)C1.
What is the InChIKey of 7-[8-amino-3-(3-hydroxy-3-methylcyclobutyl)imidazo[1,5-a]pyrazin-1-yl]-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]isoquinolin-1-one?
The InChIKey is OYNDCENBELVLHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N6O2S/c1-23(35)9-14(10-23)20-31-17(18-19(28)29-5-7-33(18)20)13-3-2-12-4-6-32(21(34)15(12)8-13)16-11-36-22(30-16)24(25,26)27/h2-8,11,14,35H,9-10H2,1H3,(H2,28,29).
What are the key properties of 7-[8-amino-3-(3-hydroxy-3-methylcyclobutyl)imidazo[1,5-a]pyrazin-1-yl]-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]isoquinolin-1-one?
7-[8-amino-3-(3-hydroxy-3-methylcyclobutyl)imidazo[1,5-a]pyrazin-1-yl]-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]isoquinolin-1-one has a molecular weight of 512.52 g/mol, XLogP of 4.39, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[8-amino-3-(3-hydroxy-3-methylcyclobutyl)imidazo[1,5-a]pyrazin-1-yl]-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]isoquinolin-1-one is sourced from PubChem (CID 178177094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).