1-[3-(1-methylpyrazol-4-yl)-1'-[(5-methylthiophen-2-yl)methyl]spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-7-yl]ethanone;bis(2,2,2-trifluoroacetic acid)

C26H30F6N6O5S — CID 155829344

About 1-[3-(1-methylpyrazol-4-yl)-1'-[(5-methylthiophen-2-yl)methyl]spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-7-yl]ethanone;bis(2,2,2-trifluoroacetic acid)

1-[3-(1-methylpyrazol-4-yl)-1'-[(5-methylthiophen-2-yl)methyl]spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-7-yl]ethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155829344) has the molecular formula C26H30F6N6O5S and a molecular weight of 652.62 g/mol. Its IUPAC name is 1-[3-(1-methylpyrazol-4-yl)-1'-[(5-methylthiophen-2-yl)methyl]spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-7-yl]ethanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 1-[3-(1-methylpyrazol-4-yl)-1'-[(5-methylthiophen-2-yl)methyl]spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-7-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155829344
• Molecular Formula: C26H30F6N6O5S
• Molecular Weight: 652.62 g/mol
• Exact Mass: 652.19
• IUPAC Name: 1-[3-(1-methylpyrazol-4-yl)-1'-[(5-methylthiophen-2-yl)methyl]spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-7-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC(=O)N1CCn2c(-c3cnn(C)c3)cnc2C12CCN(Cc1ccc(C)s1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H28N6OS.2C2HF3O2/c1-16-4-5-19(30-16)15-26-8-6-22(7-9-26)21-23-13-20(18-12-24-25(3)14-18)27(21)10-11-28(22)17(2)29;2*3-2(4,5)1(6)7/h4-5,12-14H,6-11,15H2,1-3H3;2*(H,6,7)
• InChIKey: BJZUNPDENSXDLP-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 133.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.62
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-methylpyrazol-4-yl)-1'-[(5-methylthiophen-2-yl)methyl]spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-7-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 1-[3-(1-methylpyrazol-4-yl)-1'-[(5-methylthiophen-2-yl)methyl]spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-7-yl]ethanone;bis(2,2,2-trifluoroacetic acid) (CID 155829344) is 1-[3-(1-methylpyrazol-4-yl)-1'-[(5-methylthiophen-2-yl)methyl]spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-7-yl]ethanone;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 1-[3-(1-methylpyrazol-4-yl)-1'-[(5-methylthiophen-2-yl)methyl]spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-7-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 1-[3-(1-methylpyrazol-4-yl)-1'-[(5-methylthiophen-2-yl)methyl]spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-7-yl]ethanone;bis(2,2,2-trifluoroacetic acid) is CC(=O)N1CCn2c(-c3cnn(C)c3)cnc2C12CCN(Cc1ccc(C)s1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[3-(1-methylpyrazol-4-yl)-1'-[(5-methylthiophen-2-yl)methyl]spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-7-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is BJZUNPDENSXDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6OS.2C2HF3O2/c1-16-4-5-19(30-16)15-26-8-6-22(7-9-26)21-23-13-20(18-12-24-25(3)14-18)27(21)10-11-28(22)17(2)29;2*3-2(4,5)1(6)7/h4-5,12-14H,6-11,15H2,1-3H3;2*(H,6,7).

What are the key properties of 1-[3-(1-methylpyrazol-4-yl)-1'-[(5-methylthiophen-2-yl)methyl]spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-7-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?

1-[3-(1-methylpyrazol-4-yl)-1'-[(5-methylthiophen-2-yl)methyl]spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-7-yl]ethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 652.62 g/mol, XLogP of 4.27, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(1-methylpyrazol-4-yl)-1'-[(5-methylthiophen-2-yl)methyl]spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-7-yl]ethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155829344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).