7-ethyl-1'-[(1-methylpyrazol-4-yl)methyl]-3-phenylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid)

C29H33F9N6O6 — CID 155845885

About 7-ethyl-1'-[(1-methylpyrazol-4-yl)methyl]-3-phenylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid)

7-ethyl-1'-[(1-methylpyrazol-4-yl)methyl]-3-phenylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid) (PubChem CID 155845885) has the molecular formula C29H33F9N6O6 and a molecular weight of 732.60 g/mol. Its IUPAC name is 7-ethyl-1'-[(1-methylpyrazol-4-yl)methyl]-3-phenylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 7-ethyl-1'-[(1-methylpyrazol-4-yl)methyl]-3-phenylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 155845885
• Molecular Formula: C29H33F9N6O6
• Molecular Weight: 732.60 g/mol
• Exact Mass: 732.23
• IUPAC Name: 7-ethyl-1'-[(1-methylpyrazol-4-yl)methyl]-3-phenylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid)
• SMILES: CCN1CCn2c(-c3ccccc3)cnc2C12CCN(Cc1cnn(C)c1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H30N6.3C2HF3O2/c1-3-28-13-14-29-21(20-7-5-4-6-8-20)16-24-22(29)23(28)9-11-27(12-10-23)18-19-15-25-26(2)17-19;3*3-2(4,5)1(6)7/h4-8,15-17H,3,9-14,18H2,1-2H3;3*(H,6,7)
• InChIKey: UJSNLBSRDCDQQL-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 154.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.60
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 7-ethyl-1'-[(1-methylpyrazol-4-yl)methyl]-3-phenylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid) (CID 155845885) is 7-ethyl-1'-[(1-methylpyrazol-4-yl)methyl]-3-phenylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for 7-ethyl-1'-[(1-methylpyrazol-4-yl)methyl]-3-phenylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid) is CCN1CCn2c(-c3ccccc3)cnc2C12CCN(Cc1cnn(C)c1)CC2.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 7-ethyl-1'-[(1-methylpyrazol-4-yl)methyl]-3-phenylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid)?

The InChIKey is UJSNLBSRDCDQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6.3C2HF3O2/c1-3-28-13-14-29-21(20-7-5-4-6-8-20)16-24-22(29)23(28)9-11-27(12-10-23)18-19-15-25-26(2)17-19;3*3-2(4,5)1(6)7/h4-8,15-17H,3,9-14,18H2,1-2H3;3*(H,6,7).

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

7-ethyl-1'-[(1-methylpyrazol-4-yl)methyl]-3-phenylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid) has a molecular weight of 732.60 g/mol, XLogP of 5.01, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-ethyl-1'-[(1-methylpyrazol-4-yl)methyl]-3-phenylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155845885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).