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

C25H28F6N6O5S — CID 155833309

About 1-[3-(1-methylpyrazol-4-yl)-1'-(thiophen-3-ylmethyl)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'-(thiophen-3-ylmethyl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-7-yl]ethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155833309) has the molecular formula C25H28F6N6O5S and a molecular weight of 638.59 g/mol. Its IUPAC name is 1-[3-(1-methylpyrazol-4-yl)-1'-(thiophen-3-ylmethyl)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'-(thiophen-3-ylmethyl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-7-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155833309
• Molecular Formula: C25H28F6N6O5S
• Molecular Weight: 638.59 g/mol
• Exact Mass: 638.17
• IUPAC Name: 1-[3-(1-methylpyrazol-4-yl)-1'-(thiophen-3-ylmethyl)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(Cc1ccsc1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H26N6OS.2C2HF3O2/c1-16(28)27-9-8-26-19(18-11-23-24(2)14-18)12-22-20(26)21(27)4-6-25(7-5-21)13-17-3-10-29-15-17;2*3-2(4,5)1(6)7/h3,10-12,14-15H,4-9,13H2,1-2H3;2*(H,6,7)
• InChIKey: WBIMLQILNHDZOO-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 133.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.59
LogP ≤ 5	3.97
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'-(thiophen-3-ylmethyl)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'-(thiophen-3-ylmethyl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-7-yl]ethanone;bis(2,2,2-trifluoroacetic acid) (CID 155833309) is 1-[3-(1-methylpyrazol-4-yl)-1'-(thiophen-3-ylmethyl)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'-(thiophen-3-ylmethyl)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'-(thiophen-3-ylmethyl)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(Cc1ccsc1)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'-(thiophen-3-ylmethyl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-7-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is WBIMLQILNHDZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6OS.2C2HF3O2/c1-16(28)27-9-8-26-19(18-11-23-24(2)14-18)12-22-20(26)21(27)4-6-25(7-5-21)13-17-3-10-29-15-17;2*3-2(4,5)1(6)7/h3,10-12,14-15H,4-9,13H2,1-2H3;2*(H,6,7).

What are the key properties of 1-[3-(1-methylpyrazol-4-yl)-1'-(thiophen-3-ylmethyl)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'-(thiophen-3-ylmethyl)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 638.59 g/mol, XLogP of 3.97, 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'-(thiophen-3-ylmethyl)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 155833309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).