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

C26H27F2N7O4S — CID 58314777

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

(3E)-3-[[4-(cyclopropylamino)-2-[[4-[(2,4-difluorophenyl)sulfonylmethyl]cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58314777) has the molecular formula C26H27F2N7O4S and a molecular weight of 571.61 g/mol. Its IUPAC name is (3E)-3-[[4-(cyclopropylamino)-2-[[4-[(2,4-difluorophenyl)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-[(2,4-difluorophenyl)sulfonylmethyl]cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
• PubChem CID: 58314777
• Molecular Formula: C26H27F2N7O4S
• Molecular Weight: 571.61 g/mol
• Exact Mass: 571.18
• IUPAC Name: (3E)-3-[[4-(cyclopropylamino)-2-[[4-[(2,4-difluorophenyl)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)c5ccc(F)cc5F)CC4)nc23)C(=O)N1
• InChI: InChI=1S/C26H27F2N7O4S/c27-17-3-8-21(20(28)11-17)40(38,39)13-14-1-4-18(5-2-14)30-25-33-23-16(9-15-10-22(36)32-24(15)37)12-29-35(23)26(34-25)31-19-6-7-19/h3,8-9,11-12,14,18-19H,1-2,4-7,10,13H2,(H,32,36,37)(H2,30,31,33,34)/b15-9+
• InChIKey: INWGKZKYGFNMEA-OQLLNIDSSA-N
• XLogP: 2.85
• TPSA: 147.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.61
LogP ≤ 5	2.85
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-[(2,4-difluorophenyl)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-[(2,4-difluorophenyl)sulfonylmethyl]cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58314777) is (3E)-3-[[4-(cyclopropylamino)-2-[[4-[(2,4-difluorophenyl)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-[(2,4-difluorophenyl)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-[(2,4-difluorophenyl)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)c5ccc(F)cc5F)CC4)nc23)C(=O)N1.

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

The InChIKey is INWGKZKYGFNMEA-OQLLNIDSSA-N. The full InChI is InChI=1S/C26H27F2N7O4S/c27-17-3-8-21(20(28)11-17)40(38,39)13-14-1-4-18(5-2-14)30-25-33-23-16(9-15-10-22(36)32-24(15)37)12-29-35(23)26(34-25)31-19-6-7-19/h3,8-9,11-12,14,18-19H,1-2,4-7,10,13H2,(H,32,36,37)(H2,30,31,33,34)/b15-9+.

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

(3E)-3-[[4-(cyclopropylamino)-2-[[4-[(2,4-difluorophenyl)sulfonylmethyl]cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 571.61 g/mol, XLogP of 2.85, 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-[(2,4-difluorophenyl)sulfonylmethyl]cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58314777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).