8-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-3-pyridin-3-ylimidazo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)

C28H24ClF9N6O6 — CID 155831401

IUPAC8-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-3-pyridin-3-ylimidazo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)
SMILESClc1ccccc1CN1CCN(c2nccn3c(-c4cccnc4)cnc23)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H21ClN6.3C2HF3O2/c23-19-6-2-1-4-18(19)16-27-10-12-28(13-11-27)21-22-26-15-20(29(22)9-8-25-21)17-5-3-7-24-14-17;3*3-2(4,5)1(6)7/h1-9,14-15H,10-13,16H2;3*(H,6,7)
InChIKeyORMKDXWLTOCTRE-UHFFFAOYSA-N
MW746.97 g/mol
LogP5.67
Rot. Bonds4

About 8-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-3-pyridin-3-ylimidazo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)

8-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-3-pyridin-3-ylimidazo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155831401) has the molecular formula C28H24ClF9N6O6 and a molecular weight of 746.97 g/mol. Its IUPAC name is 8-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-3-pyridin-3-ylimidazo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name8-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-3-pyridin-3-ylimidazo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)
PubChem CID155831401
Molecular FormulaC28H24ClF9N6O6
Molecular Weight746.97 g/mol
Exact Mass746.13
IUPAC Name8-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-3-pyridin-3-ylimidazo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)
SMILESClc1ccccc1CN1CCN(c2nccn3c(-c4cccnc4)cnc23)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H21ClN6.3C2HF3O2/c23-19-6-2-1-4-18(19)16-27-10-12-28(13-11-27)21-22-26-15-20(29(22)9-8-25-21)17-5-3-7-24-14-17;3*3-2(4,5)1(6)7/h1-9,14-15H,10-13,16H2;3*(H,6,7)
InChIKeyORMKDXWLTOCTRE-UHFFFAOYSA-N
XLogP5.67
TPSA161.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.97
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

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-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-pyridin-4-ylimidazo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)
CID 155823488
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
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-[(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-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-pyridin-4-ylimidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
CID 155862026
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-(furan-3-ylmethyl)piperazin-1-yl]-3-pyridin-4-ylimidazo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)
CID 155833707
8-[4-(furan-2-ylmethyl)piperazin-1-yl]-3-thiophen-3-ylimidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
CID 155849597
3-(4-methoxyphenyl)-8-[4-(thiophen-3-ylmethyl)piperazin-1-yl]imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
CID 155836080
8-[4-(furan-2-ylmethyl)piperazin-1-yl]-3-(4-methoxyphenyl)imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
CID 171695563
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

Frequently Asked Questions

What is the IUPAC name of 8-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-3-pyridin-3-ylimidazo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 8-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-3-pyridin-3-ylimidazo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid) (CID 155831401) is 8-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-3-pyridin-3-ylimidazo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 8-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-3-pyridin-3-ylimidazo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 8-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-3-pyridin-3-ylimidazo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid) is Clc1ccccc1CN1CCN(c2nccn3c(-c4cccnc4)cnc23)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 8-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-3-pyridin-3-ylimidazo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is ORMKDXWLTOCTRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6.3C2HF3O2/c23-19-6-2-1-4-18(19)16-27-10-12-28(13-11-27)21-22-26-15-20(29(22)9-8-25-21)17-5-3-7-24-14-17;3*3-2(4,5)1(6)7/h1-9,14-15H,10-13,16H2;3*(H,6,7).
What are the key properties of 8-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-3-pyridin-3-ylimidazo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)?
8-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-3-pyridin-3-ylimidazo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 746.97 g/mol, XLogP of 5.67, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-3-pyridin-3-ylimidazo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155831401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).