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

C19H20F6N6O4S — CID 155862180

IUPAC2-[[8-methyl-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
SMILESCC1c2ncc(Cn3cccn3)n2CCN1Cc1nccs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H18N6S.2C2HF3O2/c1-12-15-17-9-13(10-20-5-2-3-18-20)21(15)7-6-19(12)11-14-16-4-8-22-14;2*3-2(4,5)1(6)7/h2-5,8-9,12H,6-7,10-11H2,1H3;2*(H,6,7)
InChIKeyCYGAARRPEGRTBE-UHFFFAOYSA-N
MW542.46 g/mol
LogP3.43
Rot. Bonds4

About 2-[[8-methyl-3-(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-[[8-methyl-3-(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 155862180) has the molecular formula C19H20F6N6O4S and a molecular weight of 542.46 g/mol. Its IUPAC name is 2-[[8-methyl-3-(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-[[8-methyl-3-(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 CID155862180
Molecular FormulaC19H20F6N6O4S
Molecular Weight542.46 g/mol
Exact Mass542.12
IUPAC Name2-[[8-methyl-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
SMILESCC1c2ncc(Cn3cccn3)n2CCN1Cc1nccs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H18N6S.2C2HF3O2/c1-12-15-17-9-13(10-20-5-2-3-18-20)21(15)7-6-19(12)11-14-16-4-8-22-14;2*3-2(4,5)1(6)7/h2-5,8-9,12H,6-7,10-11H2,1H3;2*(H,6,7)
InChIKeyCYGAARRPEGRTBE-UHFFFAOYSA-N
XLogP3.43
TPSA126.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.46
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[[8-methyl-3-(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-[[8-methyl-3-(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-[[8-methyl-3-(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 155862180) is 2-[[8-methyl-3-(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-[[8-methyl-3-(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-[[8-methyl-3-(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 CC1c2ncc(Cn3cccn3)n2CCN1Cc1nccs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[8-methyl-3-(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 CYGAARRPEGRTBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6S.2C2HF3O2/c1-12-15-17-9-13(10-20-5-2-3-18-20)21(15)7-6-19(12)11-14-16-4-8-22-14;2*3-2(4,5)1(6)7/h2-5,8-9,12H,6-7,10-11H2,1H3;2*(H,6,7).
What are the key properties of 2-[[8-methyl-3-(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-[[8-methyl-3-(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 542.46 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-methyl-3-(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 155862180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).