1'-(pyridin-3-ylmethyl)-2-(pyridin-4-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione;bis(2,2,2-trifluoroacetic acid)

C25H24F6N6O6 — CID 171693231

About 1'-(pyridin-3-ylmethyl)-2-(pyridin-4-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione;bis(2,2,2-trifluoroacetic acid)

1'-(pyridin-3-ylmethyl)-2-(pyridin-4-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171693231) has the molecular formula C25H24F6N6O6 and a molecular weight of 618.49 g/mol. Its IUPAC name is 1'-(pyridin-3-ylmethyl)-2-(pyridin-4-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 1'-(pyridin-3-ylmethyl)-2-(pyridin-4-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 171693231
• Molecular Formula: C25H24F6N6O6
• Molecular Weight: 618.49 g/mol
• Exact Mass: 618.17
• IUPAC Name: 1'-(pyridin-3-ylmethyl)-2-(pyridin-4-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=c1c(=O)n2c(nn1Cc1ccncc1)C1(CCN(Cc3cccnc3)C1)CC2
• InChI: InChI=1S/C21H22N6O2.2C2HF3O2/c28-18-19(29)27(14-16-3-8-22-9-4-16)24-20-21(6-11-26(18)20)5-10-25(15-21)13-17-2-1-7-23-12-17;2*3-2(4,5)1(6)7/h1-4,7-9,12H,5-6,10-11,13-15H2;2*(H,6,7)
• InChIKey: HVZVEIUHORYDOS-UHFFFAOYSA-N
• XLogP: 2.06
• TPSA: 160.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.49
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	2
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 1'-(pyridin-3-ylmethyl)-2-(pyridin-4-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 1'-(pyridin-3-ylmethyl)-2-(pyridin-4-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione;bis(2,2,2-trifluoroacetic acid) (CID 171693231) is 1'-(pyridin-3-ylmethyl)-2-(pyridin-4-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for 1'-(pyridin-3-ylmethyl)-2-(pyridin-4-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=c1c(=O)n2c(nn1Cc1ccncc1)C1(CCN(Cc3cccnc3)C1)CC2.

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

The InChIKey is HVZVEIUHORYDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2.2C2HF3O2/c28-18-19(29)27(14-16-3-8-22-9-4-16)24-20-21(6-11-26(18)20)5-10-25(15-21)13-17-2-1-7-23-12-17;2*3-2(4,5)1(6)7/h1-4,7-9,12H,5-6,10-11,13-15H2;2*(H,6,7).

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

1'-(pyridin-3-ylmethyl)-2-(pyridin-4-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 618.49 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-(pyridin-3-ylmethyl)-2-(pyridin-4-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171693231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).