1'-[(4-fluorophenyl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione

C21H22FN5O2S — CID 131669950

About 1'-[(4-fluorophenyl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione

1'-[(4-fluorophenyl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione (PubChem CID 131669950) has the molecular formula C21H22FN5O2S and a molecular weight of 427.51 g/mol. Its IUPAC name is 1'-[(4-fluorophenyl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione.

Molecular Properties

• Compound Name: 1'-[(4-fluorophenyl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione
• PubChem CID: 131669950
• Molecular Formula: C21H22FN5O2S
• Molecular Weight: 427.51 g/mol
• Exact Mass: 427.15
• IUPAC Name: 1'-[(4-fluorophenyl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione
• SMILES: Cc1nc(Cn2nc3n(c(=O)c2=O)CCC32CCN(Cc3ccc(F)cc3)C2)cs1
• InChI: InChI=1S/C21H22FN5O2S/c1-14-23-17(12-30-14)11-27-19(29)18(28)26-9-7-21(20(26)24-27)6-8-25(13-21)10-15-2-4-16(22)5-3-15/h2-5,12H,6-11,13H2,1H3
• InChIKey: OQCKTFLHNDCUJC-UHFFFAOYSA-N
• XLogP: 1.90
• TPSA: 73.02 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.51
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1'-[(4-fluorophenyl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione?

The IUPAC name of 1'-[(4-fluorophenyl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione (CID 131669950) is 1'-[(4-fluorophenyl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione.

What is the SMILES notation for 1'-[(4-fluorophenyl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione?

The canonical SMILES for 1'-[(4-fluorophenyl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione is Cc1nc(Cn2nc3n(c(=O)c2=O)CCC32CCN(Cc3ccc(F)cc3)C2)cs1.

What is the InChIKey of 1'-[(4-fluorophenyl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione?

The InChIKey is OQCKTFLHNDCUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O2S/c1-14-23-17(12-30-14)11-27-19(29)18(28)26-9-7-21(20(26)24-27)6-8-25(13-21)10-15-2-4-16(22)5-3-15/h2-5,12H,6-11,13H2,1H3.

What are the key properties of 1'-[(4-fluorophenyl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione?

1'-[(4-fluorophenyl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione has a molecular weight of 427.51 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[(4-fluorophenyl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione is sourced from PubChem (CID 131669950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).