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

C57H51F3N18O9S3 — CID 158317625

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

(3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 158317625) has the molecular formula C57H51F3N18O9S3 and a molecular weight of 1285.35 g/mol. Its IUPAC name is (3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
• PubChem CID: 158317625
• Molecular Formula: C57H51F3N18O9S3
• Molecular Weight: 1285.35 g/mol
• Exact Mass: 1284.32
• IUPAC Name: (3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
• SMILES: CS(=O)(=O)c1nc(NCCc2cccc(F)c2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1.CS(=O)c1nc(NCCc2cccc(F)c2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1.CSc1nc(NCCc2cccc(F)c2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1
• InChI: InChI=1S/C19H17FN6O4S.C19H17FN6O3S.C19H17FN6O2S/c1-31(29,30)19-24-16-13(8-12-9-15(27)23-17(12)28)10-22-26(16)18(25-19)21-6-5-11-3-2-4-14(20)7-11;1-30(29)19-24-16-13(8-12-9-15(27)23-17(12)28)10-22-26(16)18(25-19)21-6-5-11-3-2-4-14(20)7-11;1-29-19-24-16-13(8-12-9-15(27)23-17(12)28)10-22-26(16)18(25-19)21-6-5-11-3-2-4-14(20)7-11/h2-4,7-8,10H,5-6,9H2,1H3,(H,21,24,25)(H,23,27,28);2-4,7-8,10H,5-6,9H2,1H3,(H,21,24,25)(H,23,27,28);2-4,7-8,10H,5-6,9H2,1H3,(H,21,24,25)(H,23,27,28)/b3*12-8+
• InChIKey: GOLNBLDETQGPSK-WVFUISGMSA-N
• XLogP: 3.91
• TPSA: 355.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 18
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1285.35
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	6
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-[2-(3-fluorophenyl)ethylamino]-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

The IUPAC name of (3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 158317625) is (3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-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-[2-(3-fluorophenyl)ethylamino]-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

The canonical SMILES for (3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is CS(=O)(=O)c1nc(NCCc2cccc(F)c2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1.CS(=O)c1nc(NCCc2cccc(F)c2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1.CSc1nc(NCCc2cccc(F)c2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1.

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

The InChIKey is GOLNBLDETQGPSK-WVFUISGMSA-N. The full InChI is InChI=1S/C19H17FN6O4S.C19H17FN6O3S.C19H17FN6O2S/c1-31(29,30)19-24-16-13(8-12-9-15(27)23-17(12)28)10-22-26(16)18(25-19)21-6-5-11-3-2-4-14(20)7-11;1-30(29)19-24-16-13(8-12-9-15(27)23-17(12)28)10-22-26(16)18(25-19)21-6-5-11-3-2-4-14(20)7-11;1-29-19-24-16-13(8-12-9-15(27)23-17(12)28)10-22-26(16)18(25-19)21-6-5-11-3-2-4-14(20)7-11/h2-4,7-8,10H,5-6,9H2,1H3,(H,21,24,25)(H,23,27,28);2-4,7-8,10H,5-6,9H2,1H3,(H,21,24,25)(H,23,27,28);2-4,7-8,10H,5-6,9H2,1H3,(H,21,24,25)(H,23,27,28)/b3*12-8+.

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

(3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 1285.35 g/mol, XLogP of 3.91, 18 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 158317625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).