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

C22H20F6N6O4 — CID 138619331

IUPAC2-[3-[8-amino-6-[2-(trideuteriomethyl)pyrazol-3-yl]imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[2H]C([2H])([2H])n1nccc1-c1cn2c(-c3cc(C(O)(CO)C(F)(F)F)ccc3C)cnc2c(N)n1
InChIInChI=1S/C20H19F3N6O2.C2HF3O2/c1-11-3-4-12(19(31,10-30)20(21,22)23)7-13(11)16-8-25-18-17(24)27-14(9-29(16)18)15-5-6-26-28(15)2;3-2(4,5)1(6)7/h3-9,30-31H,10H2,1-2H3,(H2,24,27);(H,6,7)/i2D3;
InChIKeyRFLLZSOIGUBHAP-MUTAZJQDSA-N
MW549.45 g/mol
LogP3.06
Rot. Bonds5

About 2-[3-[8-amino-6-[2-(trideuteriomethyl)pyrazol-3-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-(trideuteriomethyl)pyrazol-3-yl]imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol;2,2,2-trifluoroacetic acid (PubChem CID 138619331) has the molecular formula C22H20F6N6O4 and a molecular weight of 549.45 g/mol. Its IUPAC name is 2-[3-[8-amino-6-[2-(trideuteriomethyl)pyrazol-3-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-(trideuteriomethyl)pyrazol-3-yl]imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol;2,2,2-trifluoroacetic acid
PubChem CID138619331
Molecular FormulaC22H20F6N6O4
Molecular Weight549.45 g/mol
Exact Mass549.16
IUPAC Name2-[3-[8-amino-6-[2-(trideuteriomethyl)pyrazol-3-yl]imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[2H]C([2H])([2H])n1nccc1-c1cn2c(-c3cc(C(O)(CO)C(F)(F)F)ccc3C)cnc2c(N)n1
InChIInChI=1S/C20H19F3N6O2.C2HF3O2/c1-11-3-4-12(19(31,10-30)20(21,22)23)7-13(11)16-8-25-18-17(24)27-14(9-29(16)18)15-5-6-26-28(15)2;3-2(4,5)1(6)7/h3-9,30-31H,10H2,1-2H3,(H2,24,27);(H,6,7)/i2D3;
InChIKeyRFLLZSOIGUBHAP-MUTAZJQDSA-N
XLogP3.06
TPSA151.79 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.45
LogP ≤ 53.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[8-amino-6-[2-(trideuteriomethyl)pyrazol-3-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-(trideuteriomethyl)pyrazol-3-yl]imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol;2,2,2-trifluoroacetic acid (CID 138619331) is 2-[3-[8-amino-6-[2-(trideuteriomethyl)pyrazol-3-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-(trideuteriomethyl)pyrazol-3-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-(trideuteriomethyl)pyrazol-3-yl]imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]-3,3,3-trifluoropropane-1,2-diol;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[2H]C([2H])([2H])n1nccc1-c1cn2c(-c3cc(C(O)(CO)C(F)(F)F)ccc3C)cnc2c(N)n1.
What is the InChIKey of 2-[3-[8-amino-6-[2-(trideuteriomethyl)pyrazol-3-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 RFLLZSOIGUBHAP-MUTAZJQDSA-N. The full InChI is InChI=1S/C20H19F3N6O2.C2HF3O2/c1-11-3-4-12(19(31,10-30)20(21,22)23)7-13(11)16-8-25-18-17(24)27-14(9-29(16)18)15-5-6-26-28(15)2;3-2(4,5)1(6)7/h3-9,30-31H,10H2,1-2H3,(H2,24,27);(H,6,7)/i2D3;.
What are the key properties of 2-[3-[8-amino-6-[2-(trideuteriomethyl)pyrazol-3-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-(trideuteriomethyl)pyrazol-3-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 549.45 g/mol, XLogP of 3.06, 5 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-(trideuteriomethyl)pyrazol-3-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 138619331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).