8-[4-[(1-propan-2-ylpyrazol-4-yl)methyl]piperazin-1-yl]imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)

C21H25F6N7O4 — CID 155861608

IUPAC8-[4-[(1-propan-2-ylpyrazol-4-yl)methyl]piperazin-1-yl]imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)n1cc(CN2CCN(c3nccn4ccnc34)CC2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N7.2C2HF3O2/c1-14(2)24-13-15(11-20-24)12-21-7-9-23(10-8-21)17-16-18-3-5-22(16)6-4-19-17;2*3-2(4,5)1(6)7/h3-6,11,13-14H,7-10,12H2,1-2H3;2*(H,6,7)
InChIKeyQXYUPCAYLLWNAG-UHFFFAOYSA-N
MW553.46 g/mol
LogP3.10
Rot. Bonds4

About 8-[4-[(1-propan-2-ylpyrazol-4-yl)methyl]piperazin-1-yl]imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)

8-[4-[(1-propan-2-ylpyrazol-4-yl)methyl]piperazin-1-yl]imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155861608) has the molecular formula C21H25F6N7O4 and a molecular weight of 553.46 g/mol. Its IUPAC name is 8-[4-[(1-propan-2-ylpyrazol-4-yl)methyl]piperazin-1-yl]imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name8-[4-[(1-propan-2-ylpyrazol-4-yl)methyl]piperazin-1-yl]imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155861608
Molecular FormulaC21H25F6N7O4
Molecular Weight553.46 g/mol
Exact Mass553.19
IUPAC Name8-[4-[(1-propan-2-ylpyrazol-4-yl)methyl]piperazin-1-yl]imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)n1cc(CN2CCN(c3nccn4ccnc34)CC2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N7.2C2HF3O2/c1-14(2)24-13-15(11-20-24)12-21-7-9-23(10-8-21)17-16-18-3-5-22(16)6-4-19-17;2*3-2(4,5)1(6)7/h3-6,11,13-14H,7-10,12H2,1-2H3;2*(H,6,7)
InChIKeyQXYUPCAYLLWNAG-UHFFFAOYSA-N
XLogP3.10
TPSA129.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.46
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[(1-propan-2-ylpyrazol-4-yl)methyl]piperazin-1-yl]imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 8-[4-[(1-propan-2-ylpyrazol-4-yl)methyl]piperazin-1-yl]imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) (CID 155861608) is 8-[4-[(1-propan-2-ylpyrazol-4-yl)methyl]piperazin-1-yl]imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 8-[4-[(1-propan-2-ylpyrazol-4-yl)methyl]piperazin-1-yl]imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 8-[4-[(1-propan-2-ylpyrazol-4-yl)methyl]piperazin-1-yl]imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) is CC(C)n1cc(CN2CCN(c3nccn4ccnc34)CC2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 8-[4-[(1-propan-2-ylpyrazol-4-yl)methyl]piperazin-1-yl]imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is QXYUPCAYLLWNAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N7.2C2HF3O2/c1-14(2)24-13-15(11-20-24)12-21-7-9-23(10-8-21)17-16-18-3-5-22(16)6-4-19-17;2*3-2(4,5)1(6)7/h3-6,11,13-14H,7-10,12H2,1-2H3;2*(H,6,7).
What are the key properties of 8-[4-[(1-propan-2-ylpyrazol-4-yl)methyl]piperazin-1-yl]imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?
8-[4-[(1-propan-2-ylpyrazol-4-yl)methyl]piperazin-1-yl]imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 553.46 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[(1-propan-2-ylpyrazol-4-yl)methyl]piperazin-1-yl]imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155861608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).