3-(1-methylimidazol-2-yl)-1'-[(1-methylpyrazol-4-yl)methyl]spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-4-one;2,2,2-trifluoroacetic acid

C20H23F3N8O3 — CID 155853982

About 3-(1-methylimidazol-2-yl)-1'-[(1-methylpyrazol-4-yl)methyl]spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-4-one;2,2,2-trifluoroacetic acid

3-(1-methylimidazol-2-yl)-1'-[(1-methylpyrazol-4-yl)methyl]spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-4-one;2,2,2-trifluoroacetic acid (PubChem CID 155853982) has the molecular formula C20H23F3N8O3 and a molecular weight of 480.45 g/mol. Its IUPAC name is 3-(1-methylimidazol-2-yl)-1'-[(1-methylpyrazol-4-yl)methyl]spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-(1-methylimidazol-2-yl)-1'-[(1-methylpyrazol-4-yl)methyl]spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-4-one;2,2,2-trifluoroacetic acid
• PubChem CID: 155853982
• Molecular Formula: C20H23F3N8O3
• Molecular Weight: 480.45 g/mol
• Exact Mass: 480.18
• IUPAC Name: 3-(1-methylimidazol-2-yl)-1'-[(1-methylpyrazol-4-yl)methyl]spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-4-one;2,2,2-trifluoroacetic acid
• SMILES: Cn1cc(CN2CCC3(CCn4c3nnc(-c3nccn3C)c4=O)C2)cn1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H22N8O.C2HF3O2/c1-23-8-5-19-15(23)14-16(27)26-7-4-18(17(26)22-21-14)3-6-25(12-18)11-13-9-20-24(2)10-13;3-2(4,5)1(6)7/h5,8-10H,3-4,6-7,11-12H2,1-2H3;(H,6,7)
• InChIKey: MLCWIKZNHMBUET-UHFFFAOYSA-N
• XLogP: 0.95
• TPSA: 123.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.45
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylimidazol-2-yl)-1'-[(1-methylpyrazol-4-yl)methyl]spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-4-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-(1-methylimidazol-2-yl)-1'-[(1-methylpyrazol-4-yl)methyl]spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-4-one;2,2,2-trifluoroacetic acid (CID 155853982) is 3-(1-methylimidazol-2-yl)-1'-[(1-methylpyrazol-4-yl)methyl]spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-4-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-(1-methylimidazol-2-yl)-1'-[(1-methylpyrazol-4-yl)methyl]spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-4-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-(1-methylimidazol-2-yl)-1'-[(1-methylpyrazol-4-yl)methyl]spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-4-one;2,2,2-trifluoroacetic acid is Cn1cc(CN2CCC3(CCn4c3nnc(-c3nccn3C)c4=O)C2)cn1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-(1-methylimidazol-2-yl)-1'-[(1-methylpyrazol-4-yl)methyl]spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-4-one;2,2,2-trifluoroacetic acid?

The InChIKey is MLCWIKZNHMBUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N8O.C2HF3O2/c1-23-8-5-19-15(23)14-16(27)26-7-4-18(17(26)22-21-14)3-6-25(12-18)11-13-9-20-24(2)10-13;3-2(4,5)1(6)7/h5,8-10H,3-4,6-7,11-12H2,1-2H3;(H,6,7).

What are the key properties of 3-(1-methylimidazol-2-yl)-1'-[(1-methylpyrazol-4-yl)methyl]spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-4-one;2,2,2-trifluoroacetic acid?

3-(1-methylimidazol-2-yl)-1'-[(1-methylpyrazol-4-yl)methyl]spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 480.45 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-methylimidazol-2-yl)-1'-[(1-methylpyrazol-4-yl)methyl]spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155853982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).