(3E)-3-[[4-[(3S)-3-fluoropyrrolidin-1-yl]-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-[(3S)-3-fluoropyrrolidin-1-yl]-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-[(3S)-3-fluoropyrrolidin-1-yl]-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

C45H45F3N18O9S3 — CID 157272465

About (3E)-3-[[4-[(3S)-3-fluoropyrrolidin-1-yl]-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-[(3S)-3-fluoropyrrolidin-1-yl]-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-[(3S)-3-fluoropyrrolidin-1-yl]-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[4-[(3S)-3-fluoropyrrolidin-1-yl]-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-[(3S)-3-fluoropyrrolidin-1-yl]-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-[(3S)-3-fluoropyrrolidin-1-yl]-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 157272465) has the molecular formula C45H45F3N18O9S3 and a molecular weight of 1135.17 g/mol. Its IUPAC name is (3E)-3-[[4-[(3S)-3-fluoropyrrolidin-1-yl]-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-[(3S)-3-fluoropyrrolidin-1-yl]-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-[(3S)-3-fluoropyrrolidin-1-yl]-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3E)-3-[[4-[(3S)-3-fluoropyrrolidin-1-yl]-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-[(3S)-3-fluoropyrrolidin-1-yl]-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-[(3S)-3-fluoropyrrolidin-1-yl]-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
• PubChem CID: 157272465
• Molecular Formula: C45H45F3N18O9S3
• Molecular Weight: 1135.17 g/mol
• Exact Mass: 1134.27
• IUPAC Name: (3E)-3-[[4-[(3S)-3-fluoropyrrolidin-1-yl]-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-[(3S)-3-fluoropyrrolidin-1-yl]-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-[(3S)-3-fluoropyrrolidin-1-yl]-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
• SMILES: CS(=O)(=O)c1nc(N2CC[C@H](F)C2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1.CS(=O)c1nc(N2CC[C@H](F)C2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1.CSc1nc(N2CC[C@H](F)C2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1
• InChI: InChI=1S/C15H15FN6O4S.C15H15FN6O3S.C15H15FN6O2S/c1-27(25,26)14-19-12-9(4-8-5-11(23)18-13(8)24)6-17-22(12)15(20-14)21-3-2-10(16)7-21;1-26(25)14-19-12-9(4-8-5-11(23)18-13(8)24)6-17-22(12)15(20-14)21-3-2-10(16)7-21;1-25-14-19-12-9(4-8-5-11(23)18-13(8)24)6-17-22(12)15(20-14)21-3-2-10(16)7-21/h4,6,10H,2-3,5,7H2,1H3,(H,18,23,24);4,6,10H,2-3,5,7H2,1H3,(H,18,23,24);4,6,10H,2-3,5,7H2,1H3,(H,18,23,24)/b3*8-4+/t10-;10-,26?;10-/m000/s1
• InChIKey: AYRWUPAAISDLMD-LGTWHVSZSA-N
• XLogP: 0.17
• TPSA: 328.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 25
• Rotatable Bonds: 9
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1135.17
LogP ≤ 5	0.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[4-[(3S)-3-fluoropyrrolidin-1-yl]-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-[(3S)-3-fluoropyrrolidin-1-yl]-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-[(3S)-3-fluoropyrrolidin-1-yl]-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

The IUPAC name of (3E)-3-[[4-[(3S)-3-fluoropyrrolidin-1-yl]-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-[(3S)-3-fluoropyrrolidin-1-yl]-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-[(3S)-3-fluoropyrrolidin-1-yl]-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 157272465) is (3E)-3-[[4-[(3S)-3-fluoropyrrolidin-1-yl]-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-[(3S)-3-fluoropyrrolidin-1-yl]-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-[(3S)-3-fluoropyrrolidin-1-yl]-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

What is the SMILES notation for (3E)-3-[[4-[(3S)-3-fluoropyrrolidin-1-yl]-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-[(3S)-3-fluoropyrrolidin-1-yl]-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-[(3S)-3-fluoropyrrolidin-1-yl]-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

The canonical SMILES for (3E)-3-[[4-[(3S)-3-fluoropyrrolidin-1-yl]-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-[(3S)-3-fluoropyrrolidin-1-yl]-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-[(3S)-3-fluoropyrrolidin-1-yl]-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is CS(=O)(=O)c1nc(N2CC[C@H](F)C2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1.CS(=O)c1nc(N2CC[C@H](F)C2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1.CSc1nc(N2CC[C@H](F)C2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1.

What is the InChIKey of (3E)-3-[[4-[(3S)-3-fluoropyrrolidin-1-yl]-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-[(3S)-3-fluoropyrrolidin-1-yl]-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-[(3S)-3-fluoropyrrolidin-1-yl]-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

The InChIKey is AYRWUPAAISDLMD-LGTWHVSZSA-N. The full InChI is InChI=1S/C15H15FN6O4S.C15H15FN6O3S.C15H15FN6O2S/c1-27(25,26)14-19-12-9(4-8-5-11(23)18-13(8)24)6-17-22(12)15(20-14)21-3-2-10(16)7-21;1-26(25)14-19-12-9(4-8-5-11(23)18-13(8)24)6-17-22(12)15(20-14)21-3-2-10(16)7-21;1-25-14-19-12-9(4-8-5-11(23)18-13(8)24)6-17-22(12)15(20-14)21-3-2-10(16)7-21/h4,6,10H,2-3,5,7H2,1H3,(H,18,23,24);4,6,10H,2-3,5,7H2,1H3,(H,18,23,24);4,6,10H,2-3,5,7H2,1H3,(H,18,23,24)/b3*8-4+/t10-;10-,26?;10-/m000/s1.

What are the key properties of (3E)-3-[[4-[(3S)-3-fluoropyrrolidin-1-yl]-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-[(3S)-3-fluoropyrrolidin-1-yl]-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-[(3S)-3-fluoropyrrolidin-1-yl]-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

(3E)-3-[[4-[(3S)-3-fluoropyrrolidin-1-yl]-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-[(3S)-3-fluoropyrrolidin-1-yl]-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-[(3S)-3-fluoropyrrolidin-1-yl]-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 1135.17 g/mol, XLogP of 0.17, 9 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[[4-[(3S)-3-fluoropyrrolidin-1-yl]-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-[(3S)-3-fluoropyrrolidin-1-yl]-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-[(3S)-3-fluoropyrrolidin-1-yl]-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 157272465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).