3-(4-methoxyphenyl)-8-[4-(thiophen-3-ylmethyl)piperazin-1-yl]imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)

C26H25F6N5O5S — CID 155836080

IUPAC3-(4-methoxyphenyl)-8-[4-(thiophen-3-ylmethyl)piperazin-1-yl]imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1ccc(-c2cnc3c(N4CCN(Cc5ccsc5)CC4)nccn23)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H23N5OS.2C2HF3O2/c1-28-19-4-2-18(3-5-19)20-14-24-22-21(23-7-8-27(20)22)26-11-9-25(10-12-26)15-17-6-13-29-16-17;2*3-2(4,5)1(6)7/h2-8,13-14,16H,9-12,15H2,1H3;2*(H,6,7)
InChIKeyRYSYXDFIKXDXSH-UHFFFAOYSA-N
MW633.57 g/mol
LogP5.06
Rot. Bonds5

About 3-(4-methoxyphenyl)-8-[4-(thiophen-3-ylmethyl)piperazin-1-yl]imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)

3-(4-methoxyphenyl)-8-[4-(thiophen-3-ylmethyl)piperazin-1-yl]imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155836080) has the molecular formula C26H25F6N5O5S and a molecular weight of 633.57 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-8-[4-(thiophen-3-ylmethyl)piperazin-1-yl]imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-(4-methoxyphenyl)-8-[4-(thiophen-3-ylmethyl)piperazin-1-yl]imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155836080
Molecular FormulaC26H25F6N5O5S
Molecular Weight633.57 g/mol
Exact Mass633.15
IUPAC Name3-(4-methoxyphenyl)-8-[4-(thiophen-3-ylmethyl)piperazin-1-yl]imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1ccc(-c2cnc3c(N4CCN(Cc5ccsc5)CC4)nccn23)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H23N5OS.2C2HF3O2/c1-28-19-4-2-18(3-5-19)20-14-24-22-21(23-7-8-27(20)22)26-11-9-25(10-12-26)15-17-6-13-29-16-17;2*3-2(4,5)1(6)7/h2-8,13-14,16H,9-12,15H2,1H3;2*(H,6,7)
InChIKeyRYSYXDFIKXDXSH-UHFFFAOYSA-N
XLogP5.06
TPSA120.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.57
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

8-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-pyridin-4-ylimidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
CID 155862026
8-[4-(furan-2-ylmethyl)piperazin-1-yl]-3-(4-methoxyphenyl)imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
CID 171695563
8-[4-[(3,5-dimethylphenyl)methyl]piperazin-1-yl]-3-pyridin-4-ylimidazo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)
CID 155848563
8-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-3-thiophen-3-ylimidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
CID 171689911
8-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-pyridin-4-ylimidazo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)
CID 155823488
3-(3-methoxyphenyl)-8-[4-[(1-propan-2-ylpyrazol-4-yl)methyl]piperazin-1-yl]imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
CID 171696459
8-[4-(furan-2-ylmethyl)piperazin-1-yl]-3-thiophen-3-ylimidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
CID 155849597
8-[4-(furan-3-ylmethyl)piperazin-1-yl]-3-pyridin-4-ylimidazo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)
CID 155833707
8-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-pyridin-4-ylimidazo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)
CID 155826903
8-[4-[(3,5-dimethylphenyl)methyl]piperazin-1-yl]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
CID 155842692
3-(1-methylpyrazol-4-yl)-8-[4-(pyridin-3-ylmethyl)piperazin-1-yl]imidazo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)
CID 155844118
8-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-3-pyridin-3-ylimidazo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)
CID 155831401

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-8-[4-(thiophen-3-ylmethyl)piperazin-1-yl]imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-(4-methoxyphenyl)-8-[4-(thiophen-3-ylmethyl)piperazin-1-yl]imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) (CID 155836080) is 3-(4-methoxyphenyl)-8-[4-(thiophen-3-ylmethyl)piperazin-1-yl]imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-(4-methoxyphenyl)-8-[4-(thiophen-3-ylmethyl)piperazin-1-yl]imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-(4-methoxyphenyl)-8-[4-(thiophen-3-ylmethyl)piperazin-1-yl]imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) is COc1ccc(-c2cnc3c(N4CCN(Cc5ccsc5)CC4)nccn23)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(4-methoxyphenyl)-8-[4-(thiophen-3-ylmethyl)piperazin-1-yl]imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is RYSYXDFIKXDXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5OS.2C2HF3O2/c1-28-19-4-2-18(3-5-19)20-14-24-22-21(23-7-8-27(20)22)26-11-9-25(10-12-26)15-17-6-13-29-16-17;2*3-2(4,5)1(6)7/h2-8,13-14,16H,9-12,15H2,1H3;2*(H,6,7).
What are the key properties of 3-(4-methoxyphenyl)-8-[4-(thiophen-3-ylmethyl)piperazin-1-yl]imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?
3-(4-methoxyphenyl)-8-[4-(thiophen-3-ylmethyl)piperazin-1-yl]imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 633.57 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-8-[4-(thiophen-3-ylmethyl)piperazin-1-yl]imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155836080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).