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

C25H25F6N5O6S — CID 155859902

About 1'-[(5-methylthiophen-2-yl)methyl]-2-(pyridin-2-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'-[(5-methylthiophen-2-yl)methyl]-2-(pyridin-2-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 155859902) has the molecular formula C25H25F6N5O6S and a molecular weight of 637.56 g/mol. Its IUPAC name is 1'-[(5-methylthiophen-2-yl)methyl]-2-(pyridin-2-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'-[(5-methylthiophen-2-yl)methyl]-2-(pyridin-2-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: 155859902
• Molecular Formula: C25H25F6N5O6S
• Molecular Weight: 637.56 g/mol
• Exact Mass: 637.14
• IUPAC Name: 1'-[(5-methylthiophen-2-yl)methyl]-2-(pyridin-2-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: Cc1ccc(CN2CCC3(CCn4c3nn(Cc3ccccn3)c(=O)c4=O)C2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H23N5O2S.2C2HF3O2/c1-15-5-6-17(29-15)13-24-10-7-21(14-24)8-11-25-18(27)19(28)26(23-20(21)25)12-16-4-2-3-9-22-16;2*3-2(4,5)1(6)7/h2-6,9H,7-8,10-14H2,1H3;2*(H,6,7)
• InChIKey: OQFZGDVVVHKQDM-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 147.62 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	637.56
LogP ≤ 5	3.03
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'-[(5-methylthiophen-2-yl)methyl]-2-(pyridin-2-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'-[(5-methylthiophen-2-yl)methyl]-2-(pyridin-2-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 155859902) is 1'-[(5-methylthiophen-2-yl)methyl]-2-(pyridin-2-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'-[(5-methylthiophen-2-yl)methyl]-2-(pyridin-2-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'-[(5-methylthiophen-2-yl)methyl]-2-(pyridin-2-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 Cc1ccc(CN2CCC3(CCn4c3nn(Cc3ccccn3)c(=O)c4=O)C2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 1'-[(5-methylthiophen-2-yl)methyl]-2-(pyridin-2-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 OQFZGDVVVHKQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2S.2C2HF3O2/c1-15-5-6-17(29-15)13-24-10-7-21(14-24)8-11-25-18(27)19(28)26(23-20(21)25)12-16-4-2-3-9-22-16;2*3-2(4,5)1(6)7/h2-6,9H,7-8,10-14H2,1H3;2*(H,6,7).

What are the key properties of 1'-[(5-methylthiophen-2-yl)methyl]-2-(pyridin-2-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'-[(5-methylthiophen-2-yl)methyl]-2-(pyridin-2-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 637.56 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[(5-methylthiophen-2-yl)methyl]-2-(pyridin-2-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 155859902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).