2-[(5-methylpyrazin-2-yl)methyl]-1'-(pyridin-3-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,4'-piperidine]-3,4-dione;2,2,2-trifluoroacetic acid

C24H26F3N7O4 — CID 171693226

About 2-[(5-methylpyrazin-2-yl)methyl]-1'-(pyridin-3-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,4'-piperidine]-3,4-dione;2,2,2-trifluoroacetic acid

2-[(5-methylpyrazin-2-yl)methyl]-1'-(pyridin-3-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,4'-piperidine]-3,4-dione;2,2,2-trifluoroacetic acid (PubChem CID 171693226) has the molecular formula C24H26F3N7O4 and a molecular weight of 533.51 g/mol. Its IUPAC name is 2-[(5-methylpyrazin-2-yl)methyl]-1'-(pyridin-3-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,4'-piperidine]-3,4-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[(5-methylpyrazin-2-yl)methyl]-1'-(pyridin-3-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,4'-piperidine]-3,4-dione;2,2,2-trifluoroacetic acid
• PubChem CID: 171693226
• Molecular Formula: C24H26F3N7O4
• Molecular Weight: 533.51 g/mol
• Exact Mass: 533.20
• IUPAC Name: 2-[(5-methylpyrazin-2-yl)methyl]-1'-(pyridin-3-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,4'-piperidine]-3,4-dione;2,2,2-trifluoroacetic acid
• SMILES: Cc1cnc(Cn2nc3n(c(=O)c2=O)CCC32CCN(Cc3cccnc3)CC2)cn1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H25N7O2.C2HF3O2/c1-16-11-25-18(13-24-16)15-29-20(31)19(30)28-10-6-22(21(28)26-29)4-8-27(9-5-22)14-17-3-2-7-23-12-17;3-2(4,5)1(6)7/h2-3,7,11-13H,4-6,8-10,14-15H2,1H3;(H,6,7)
• InChIKey: IZLBUEUTBITDRX-UHFFFAOYSA-N
• XLogP: 1.52
• TPSA: 136.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.51
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methylpyrazin-2-yl)methyl]-1'-(pyridin-3-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,4'-piperidine]-3,4-dione;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[(5-methylpyrazin-2-yl)methyl]-1'-(pyridin-3-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,4'-piperidine]-3,4-dione;2,2,2-trifluoroacetic acid (CID 171693226) is 2-[(5-methylpyrazin-2-yl)methyl]-1'-(pyridin-3-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,4'-piperidine]-3,4-dione;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[(5-methylpyrazin-2-yl)methyl]-1'-(pyridin-3-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,4'-piperidine]-3,4-dione;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[(5-methylpyrazin-2-yl)methyl]-1'-(pyridin-3-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,4'-piperidine]-3,4-dione;2,2,2-trifluoroacetic acid is Cc1cnc(Cn2nc3n(c(=O)c2=O)CCC32CCN(Cc3cccnc3)CC2)cn1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[(5-methylpyrazin-2-yl)methyl]-1'-(pyridin-3-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,4'-piperidine]-3,4-dione;2,2,2-trifluoroacetic acid?

The InChIKey is IZLBUEUTBITDRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O2.C2HF3O2/c1-16-11-25-18(13-24-16)15-29-20(31)19(30)28-10-6-22(21(28)26-29)4-8-27(9-5-22)14-17-3-2-7-23-12-17;3-2(4,5)1(6)7/h2-3,7,11-13H,4-6,8-10,14-15H2,1H3;(H,6,7).

What are the key properties of 2-[(5-methylpyrazin-2-yl)methyl]-1'-(pyridin-3-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,4'-piperidine]-3,4-dione;2,2,2-trifluoroacetic acid?

2-[(5-methylpyrazin-2-yl)methyl]-1'-(pyridin-3-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,4'-piperidine]-3,4-dione;2,2,2-trifluoroacetic acid has a molecular weight of 533.51 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-methylpyrazin-2-yl)methyl]-1'-(pyridin-3-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,4'-piperidine]-3,4-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171693226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).