3-(8-amino-6-methylimidazo[1,2-a]pyrazin-3-yl)-N-[3-(isocyanomethyl)-1-bicyclo[1.1.1]pentanyl]-4-(trideuteriomethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid

C23H23F3N6O4S — CID 162307843

IUPAC3-(8-amino-6-methylimidazo[1,2-a]pyrazin-3-yl)-N-[3-(isocyanomethyl)-1-bicyclo[1.1.1]pentanyl]-4-(trideuteriomethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[2H]C([2H])([2H])c1ccc(S(=O)(=O)NC23CC(C[N+]#[C-])(C2)C3)cc1-c1cnc2c(N)nc(C)cn12
InChIInChI=1S/C21H22N6O2S.C2HF3O2/c1-13-4-5-15(30(28,29)26-21-9-20(10-21,11-21)12-23-3)6-16(13)17-7-24-19-18(22)25-14(2)8-27(17)19;3-2(4,5)1(6)7/h4-8,26H,9-12H2,1-2H3,(H2,22,25);(H,6,7)/i1D3;
InChIKeyGLZTWDDIRCVOLK-NIIDSAIPSA-N
MW539.55 g/mol
LogP3.35
Rot. Bonds6

About 3-(8-amino-6-methylimidazo[1,2-a]pyrazin-3-yl)-N-[3-(isocyanomethyl)-1-bicyclo[1.1.1]pentanyl]-4-(trideuteriomethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid

3-(8-amino-6-methylimidazo[1,2-a]pyrazin-3-yl)-N-[3-(isocyanomethyl)-1-bicyclo[1.1.1]pentanyl]-4-(trideuteriomethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 162307843) has the molecular formula C23H23F3N6O4S and a molecular weight of 539.55 g/mol. Its IUPAC name is 3-(8-amino-6-methylimidazo[1,2-a]pyrazin-3-yl)-N-[3-(isocyanomethyl)-1-bicyclo[1.1.1]pentanyl]-4-(trideuteriomethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(8-amino-6-methylimidazo[1,2-a]pyrazin-3-yl)-N-[3-(isocyanomethyl)-1-bicyclo[1.1.1]pentanyl]-4-(trideuteriomethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID162307843
Molecular FormulaC23H23F3N6O4S
Molecular Weight539.55 g/mol
Exact Mass539.16
IUPAC Name3-(8-amino-6-methylimidazo[1,2-a]pyrazin-3-yl)-N-[3-(isocyanomethyl)-1-bicyclo[1.1.1]pentanyl]-4-(trideuteriomethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[2H]C([2H])([2H])c1ccc(S(=O)(=O)NC23CC(C[N+]#[C-])(C2)C3)cc1-c1cnc2c(N)nc(C)cn12
InChIInChI=1S/C21H22N6O2S.C2HF3O2/c1-13-4-5-15(30(28,29)26-21-9-20(10-21,11-21)12-23-3)6-16(13)17-7-24-19-18(22)25-14(2)8-27(17)19;3-2(4,5)1(6)7/h4-8,26H,9-12H2,1-2H3,(H2,22,25);(H,6,7)/i1D3;
InChIKeyGLZTWDDIRCVOLK-NIIDSAIPSA-N
XLogP3.35
TPSA144.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.55
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-N-[3-(imidazol-1-ylmethyl)-1-bicyclo[1.1.1]pentanyl]-4-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 162328826
[4-[[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]sulfonylamino]-1-bicyclo[2.2.1]heptanyl] 2,2,2-trifluoroacetate
CID 174242958
3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-N-(2-fluoro-1-bicyclo[1.1.1]pentanyl)-4-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146456825
3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-N-(2-fluoro-1-bicyclo[1.1.1]pentanyl)-4-methylbenzenesulfonamide
CID 146456826
[4-[[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-cyanophenyl]sulfonylamino]-1-bicyclo[2.1.1]hexanyl]methyl 2,2,2-trifluoroacetate
CID 138558159
5-(8-amino-6-methylimidazo[1,2-a]pyrazin-3-yl)-N-(4-cyano-1-bicyclo[2.1.1]hexanyl)-2-fluorobenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 175779339
3-(5-amino-6-pyrimidin-4-ylpyrazin-2-yl)-N-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]-4-(trideuteriomethyl)benzenesulfonamide
CID 155210277
N-[3-[[3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-4-methylphenyl]sulfonylamino]-1-bicyclo[1.1.1]pentanyl]acetamide;2,2,2-trifluoroacetic acid
CID 155210391
3-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-N-(4-isocyano-1-bicyclo[2.1.1]hexanyl)-4-methylbenzenesulfonamide
CID 140831773
8-amino-N-[1-(hydroxymethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]-3-[2-methyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]imidazo[1,2-a]pyrazine-6-carboxamide;2,2,2-trifluoroacetic acid
CID 166756579
(2,2,2-trifluoroacetyl) 3-[[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]sulfamoyl]bicyclo[1.1.1]pentane-1-carboxylate
CID 140831812
2-[8-amino-3-[2-methyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]imidazo[1,2-a]pyrazin-6-yl]-1-morpholin-4-ylethanone;2,2,2-trifluoroacetic acid
CID 138619508

Frequently Asked Questions

What is the IUPAC name of 3-(8-amino-6-methylimidazo[1,2-a]pyrazin-3-yl)-N-[3-(isocyanomethyl)-1-bicyclo[1.1.1]pentanyl]-4-(trideuteriomethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(8-amino-6-methylimidazo[1,2-a]pyrazin-3-yl)-N-[3-(isocyanomethyl)-1-bicyclo[1.1.1]pentanyl]-4-(trideuteriomethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 162307843) is 3-(8-amino-6-methylimidazo[1,2-a]pyrazin-3-yl)-N-[3-(isocyanomethyl)-1-bicyclo[1.1.1]pentanyl]-4-(trideuteriomethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(8-amino-6-methylimidazo[1,2-a]pyrazin-3-yl)-N-[3-(isocyanomethyl)-1-bicyclo[1.1.1]pentanyl]-4-(trideuteriomethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(8-amino-6-methylimidazo[1,2-a]pyrazin-3-yl)-N-[3-(isocyanomethyl)-1-bicyclo[1.1.1]pentanyl]-4-(trideuteriomethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[2H]C([2H])([2H])c1ccc(S(=O)(=O)NC23CC(C[N+]#[C-])(C2)C3)cc1-c1cnc2c(N)nc(C)cn12.
What is the InChIKey of 3-(8-amino-6-methylimidazo[1,2-a]pyrazin-3-yl)-N-[3-(isocyanomethyl)-1-bicyclo[1.1.1]pentanyl]-4-(trideuteriomethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is GLZTWDDIRCVOLK-NIIDSAIPSA-N. The full InChI is InChI=1S/C21H22N6O2S.C2HF3O2/c1-13-4-5-15(30(28,29)26-21-9-20(10-21,11-21)12-23-3)6-16(13)17-7-24-19-18(22)25-14(2)8-27(17)19;3-2(4,5)1(6)7/h4-8,26H,9-12H2,1-2H3,(H2,22,25);(H,6,7)/i1D3;.
What are the key properties of 3-(8-amino-6-methylimidazo[1,2-a]pyrazin-3-yl)-N-[3-(isocyanomethyl)-1-bicyclo[1.1.1]pentanyl]-4-(trideuteriomethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
3-(8-amino-6-methylimidazo[1,2-a]pyrazin-3-yl)-N-[3-(isocyanomethyl)-1-bicyclo[1.1.1]pentanyl]-4-(trideuteriomethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 539.55 g/mol, XLogP of 3.35, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-amino-6-methylimidazo[1,2-a]pyrazin-3-yl)-N-[3-(isocyanomethyl)-1-bicyclo[1.1.1]pentanyl]-4-(trideuteriomethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162307843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).