2-[3-[8-amino-6-(2-methyl-1,3-thiazol-5-yl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol;2,2,2-trifluoroacetic acid

C22H19F6N5O4S — CID 155355194

IUPAC2-[3-[8-amino-6-(2-methyl-1,3-thiazol-5-yl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol;2,2,2-trifluoroacetic acid
SMILESCc1ncc(-c2cn3c(-c4cc(C(O)(CO)C(F)(F)F)ccc4C)cnc3c(N)n2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H18F3N5O2S.C2HF3O2/c1-10-3-4-12(19(30,9-29)20(21,22)23)5-13(10)15-6-26-18-17(24)27-14(8-28(15)18)16-7-25-11(2)31-16;3-2(4,5)1(6)7/h3-8,29-30H,9H2,1-2H3,(H2,24,27);(H,6,7)
InChIKeyCVUOYRMHGIQPGR-UHFFFAOYSA-N
MW563.48 g/mol
LogP4.09
Rot. Bonds4

About 2-[3-[8-amino-6-(2-methyl-1,3-thiazol-5-yl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol;2,2,2-trifluoroacetic acid

2-[3-[8-amino-6-(2-methyl-1,3-thiazol-5-yl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol;2,2,2-trifluoroacetic acid (PubChem CID 155355194) has the molecular formula C22H19F6N5O4S and a molecular weight of 563.48 g/mol. Its IUPAC name is 2-[3-[8-amino-6-(2-methyl-1,3-thiazol-5-yl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[3-[8-amino-6-(2-methyl-1,3-thiazol-5-yl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol;2,2,2-trifluoroacetic acid
PubChem CID155355194
Molecular FormulaC22H19F6N5O4S
Molecular Weight563.48 g/mol
Exact Mass563.11
IUPAC Name2-[3-[8-amino-6-(2-methyl-1,3-thiazol-5-yl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol;2,2,2-trifluoroacetic acid
SMILESCc1ncc(-c2cn3c(-c4cc(C(O)(CO)C(F)(F)F)ccc4C)cnc3c(N)n2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H18F3N5O2S.C2HF3O2/c1-10-3-4-12(19(30,9-29)20(21,22)23)5-13(10)15-6-26-18-17(24)27-14(8-28(15)18)16-7-25-11(2)31-16;3-2(4,5)1(6)7/h3-8,29-30H,9H2,1-2H3,(H2,24,27);(H,6,7)
InChIKeyCVUOYRMHGIQPGR-UHFFFAOYSA-N
XLogP4.09
TPSA146.86 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.48
LogP ≤ 54.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-[3-[8-amino-6-(2-methyl-1,3-thiazol-5-yl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[8-amino-6-(2-methyl-1,3-thiazol-5-yl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[3-[8-amino-6-(2-methyl-1,3-thiazol-5-yl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol;2,2,2-trifluoroacetic acid (CID 155355194) is 2-[3-[8-amino-6-(2-methyl-1,3-thiazol-5-yl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[3-[8-amino-6-(2-methyl-1,3-thiazol-5-yl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[3-[8-amino-6-(2-methyl-1,3-thiazol-5-yl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol;2,2,2-trifluoroacetic acid is Cc1ncc(-c2cn3c(-c4cc(C(O)(CO)C(F)(F)F)ccc4C)cnc3c(N)n2)s1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[3-[8-amino-6-(2-methyl-1,3-thiazol-5-yl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol;2,2,2-trifluoroacetic acid?
The InChIKey is CVUOYRMHGIQPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O2S.C2HF3O2/c1-10-3-4-12(19(30,9-29)20(21,22)23)5-13(10)15-6-26-18-17(24)27-14(8-28(15)18)16-7-25-11(2)31-16;3-2(4,5)1(6)7/h3-8,29-30H,9H2,1-2H3,(H2,24,27);(H,6,7).
What are the key properties of 2-[3-[8-amino-6-(2-methyl-1,3-thiazol-5-yl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol;2,2,2-trifluoroacetic acid?
2-[3-[8-amino-6-(2-methyl-1,3-thiazol-5-yl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol;2,2,2-trifluoroacetic acid has a molecular weight of 563.48 g/mol, XLogP of 4.09, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[8-amino-6-(2-methyl-1,3-thiazol-5-yl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155355194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).