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)

C27H29F6N7O4 — CID 155842692

IUPAC8-[4-[(3,5-dimethylphenyl)methyl]piperazin-1-yl]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cc(C)cc(CN2CCN(c3nccn4c(-c5cnn(C)c5)cnc34)CC2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H27N7.2C2HF3O2/c1-17-10-18(2)12-19(11-17)15-28-6-8-29(9-7-28)22-23-25-14-21(30(23)5-4-24-22)20-13-26-27(3)16-20;2*3-2(4,5)1(6)7/h4-5,10-14,16H,6-9,15H2,1-3H3;2*(H,6,7)
InChIKeyAHFMFGMZWXWFLJ-UHFFFAOYSA-N
MW629.56 g/mol
LogP4.34
Rot. Bonds4

About 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)

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) (PubChem CID 155842692) has the molecular formula C27H29F6N7O4 and a molecular weight of 629.56 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Name8-[4-[(3,5-dimethylphenyl)methyl]piperazin-1-yl]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155842692
Molecular FormulaC27H29F6N7O4
Molecular Weight629.56 g/mol
Exact Mass629.22
IUPAC Name8-[4-[(3,5-dimethylphenyl)methyl]piperazin-1-yl]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cc(C)cc(CN2CCN(c3nccn4c(-c5cnn(C)c5)cnc34)CC2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H27N7.2C2HF3O2/c1-17-10-18(2)12-19(11-17)15-28-6-8-29(9-7-28)22-23-25-14-21(30(23)5-4-24-22)20-13-26-27(3)16-20;2*3-2(4,5)1(6)7/h4-5,10-14,16H,6-9,15H2,1-3H3;2*(H,6,7)
InChIKeyAHFMFGMZWXWFLJ-UHFFFAOYSA-N
XLogP4.34
TPSA129.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.56
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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
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-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-pyridin-4-ylimidazo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)
CID 155823488
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-3-ylmethyl)piperazin-1-yl]-3-pyridin-4-ylimidazo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)
CID 155833707
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
3-(4-methoxyphenyl)-8-[4-(thiophen-3-ylmethyl)piperazin-1-yl]imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
CID 155836080
3-(3-fluorophenyl)-8-[4-(pyridin-2-ylmethyl)piperazin-1-yl]imidazo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)
CID 155840422
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-(pyridin-2-ylmethyl)piperazin-1-yl]-3-thiophen-3-ylimidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
CID 171689911
8-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-3-pyridin-3-ylimidazo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)
CID 155831401
8-[4-(furan-2-ylmethyl)piperazin-1-yl]-3-(4-methoxyphenyl)imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
CID 171695563

Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is Cc1cc(C)cc(CN2CCN(c3nccn4c(-c5cnn(C)c5)cnc34)CC2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 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)?
The InChIKey is AHFMFGMZWXWFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7.2C2HF3O2/c1-17-10-18(2)12-19(11-17)15-28-6-8-29(9-7-28)22-23-25-14-21(30(23)5-4-24-22)20-13-26-27(3)16-20;2*3-2(4,5)1(6)7/h4-5,10-14,16H,6-9,15H2,1-3H3;2*(H,6,7).
What are the key properties of 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)?
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) has a molecular weight of 629.56 g/mol, XLogP of 4.34, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 155842692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).