2-[[2-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)

C18H18F6N6O4S — CID 155860923

IUPAC2-[[2-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnn(Cc2cn3c(n2)CN(Cc2nccs2)CC3)c1
InChIInChI=1S/C14H16N6S.2C2HF3O2/c1-2-16-20(4-1)9-12-8-19-6-5-18(10-13(19)17-12)11-14-15-3-7-21-14;2*3-2(4,5)1(6)7/h1-4,7-8H,5-6,9-11H2;2*(H,6,7)
InChIKeyQBYBTJLSAXIMOL-UHFFFAOYSA-N
MW528.44 g/mol
LogP2.87
Rot. Bonds4

About 2-[[2-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)

2-[[2-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155860923) has the molecular formula C18H18F6N6O4S and a molecular weight of 528.44 g/mol. Its IUPAC name is 2-[[2-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[[2-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
PubChem CID155860923
Molecular FormulaC18H18F6N6O4S
Molecular Weight528.44 g/mol
Exact Mass528.10
IUPAC Name2-[[2-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnn(Cc2cn3c(n2)CN(Cc2nccs2)CC3)c1
InChIInChI=1S/C14H16N6S.2C2HF3O2/c1-2-16-20(4-1)9-12-8-19-6-5-18(10-13(19)17-12)11-14-15-3-7-21-14;2*3-2(4,5)1(6)7/h1-4,7-8H,5-6,9-11H2;2*(H,6,7)
InChIKeyQBYBTJLSAXIMOL-UHFFFAOYSA-N
XLogP2.87
TPSA126.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.44
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[[2-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[[2-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (CID 155860923) is 2-[[2-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[[2-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[[2-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnn(Cc2cn3c(n2)CN(Cc2nccs2)CC3)c1.
What is the InChIKey of 2-[[2-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is QBYBTJLSAXIMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6S.2C2HF3O2/c1-2-16-20(4-1)9-12-8-19-6-5-18(10-13(19)17-12)11-14-15-3-7-21-14;2*3-2(4,5)1(6)7/h1-4,7-8H,5-6,9-11H2;2*(H,6,7).
What are the key properties of 2-[[2-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
2-[[2-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 528.44 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155860923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).