(3E)-3-[[4-(cyclopropylamino)-2-[[4-[(2-fluorophenyl)sulfonylmethyl]cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

C26H28FN7O4S — CID 58313770

About (3E)-3-[[4-(cyclopropylamino)-2-[[4-[(2-fluorophenyl)sulfonylmethyl]cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[4-(cyclopropylamino)-2-[[4-[(2-fluorophenyl)sulfonylmethyl]cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58313770) has the molecular formula C26H28FN7O4S and a molecular weight of 553.62 g/mol. Its IUPAC name is (3E)-3-[[4-(cyclopropylamino)-2-[[4-[(2-fluorophenyl)sulfonylmethyl]cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3E)-3-[[4-(cyclopropylamino)-2-[[4-[(2-fluorophenyl)sulfonylmethyl]cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
• PubChem CID: 58313770
• Molecular Formula: C26H28FN7O4S
• Molecular Weight: 553.62 g/mol
• Exact Mass: 553.19
• IUPAC Name: (3E)-3-[[4-(cyclopropylamino)-2-[[4-[(2-fluorophenyl)sulfonylmethyl]cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
• SMILES: O=C1C/C(=C\c2cnn3c(NC4CC4)nc(NC4CCC(CS(=O)(=O)c5ccccc5F)CC4)nc23)C(=O)N1
• InChI: InChI=1S/C26H28FN7O4S/c27-20-3-1-2-4-21(20)39(37,38)14-15-5-7-18(8-6-15)29-25-32-23-17(11-16-12-22(35)31-24(16)36)13-28-34(23)26(33-25)30-19-9-10-19/h1-4,11,13,15,18-19H,5-10,12,14H2,(H,31,35,36)(H2,29,30,32,33)/b16-11+
• InChIKey: YPYXMYVTXDVFSN-LFIBNONCSA-N
• XLogP: 2.71
• TPSA: 147.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.62
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-(cyclopropylamino)-2-[[4-[(2-fluorophenyl)sulfonylmethyl]cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

The IUPAC name of (3E)-3-[[4-(cyclopropylamino)-2-[[4-[(2-fluorophenyl)sulfonylmethyl]cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58313770) is (3E)-3-[[4-(cyclopropylamino)-2-[[4-[(2-fluorophenyl)sulfonylmethyl]cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

What is the SMILES notation for (3E)-3-[[4-(cyclopropylamino)-2-[[4-[(2-fluorophenyl)sulfonylmethyl]cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

The canonical SMILES for (3E)-3-[[4-(cyclopropylamino)-2-[[4-[(2-fluorophenyl)sulfonylmethyl]cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C\c2cnn3c(NC4CC4)nc(NC4CCC(CS(=O)(=O)c5ccccc5F)CC4)nc23)C(=O)N1.

What is the InChIKey of (3E)-3-[[4-(cyclopropylamino)-2-[[4-[(2-fluorophenyl)sulfonylmethyl]cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

The InChIKey is YPYXMYVTXDVFSN-LFIBNONCSA-N. The full InChI is InChI=1S/C26H28FN7O4S/c27-20-3-1-2-4-21(20)39(37,38)14-15-5-7-18(8-6-15)29-25-32-23-17(11-16-12-22(35)31-24(16)36)13-28-34(23)26(33-25)30-19-9-10-19/h1-4,11,13,15,18-19H,5-10,12,14H2,(H,31,35,36)(H2,29,30,32,33)/b16-11+.

What are the key properties of (3E)-3-[[4-(cyclopropylamino)-2-[[4-[(2-fluorophenyl)sulfonylmethyl]cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

(3E)-3-[[4-(cyclopropylamino)-2-[[4-[(2-fluorophenyl)sulfonylmethyl]cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 553.62 g/mol, XLogP of 2.71, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[[4-(cyclopropylamino)-2-[[4-[(2-fluorophenyl)sulfonylmethyl]cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58313770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).