(3E)-3-[[7-(cyclopropylamino)-5-[[4-(3,3,3-trifluoropropylsulfonylmethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

C24H29F3N6O4S — CID 58315173

About (3E)-3-[[7-(cyclopropylamino)-5-[[4-(3,3,3-trifluoropropylsulfonylmethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[7-(cyclopropylamino)-5-[[4-(3,3,3-trifluoropropylsulfonylmethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58315173) has the molecular formula C24H29F3N6O4S and a molecular weight of 554.60 g/mol. Its IUPAC name is (3E)-3-[[7-(cyclopropylamino)-5-[[4-(3,3,3-trifluoropropylsulfonylmethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3E)-3-[[7-(cyclopropylamino)-5-[[4-(3,3,3-trifluoropropylsulfonylmethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
• PubChem CID: 58315173
• Molecular Formula: C24H29F3N6O4S
• Molecular Weight: 554.60 g/mol
• Exact Mass: 554.19
• IUPAC Name: (3E)-3-[[7-(cyclopropylamino)-5-[[4-(3,3,3-trifluoropropylsulfonylmethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
• SMILES: O=C1C/C(=C\c2cnn3c(NC4CC4)cc(NC4CCC(CS(=O)(=O)CCC(F)(F)F)CC4)nc23)C(=O)N1
• InChI: InChI=1S/C24H29F3N6O4S/c25-24(26,27)7-8-38(36,37)13-14-1-3-17(4-2-14)29-19-11-20(30-18-5-6-18)33-22(31-19)16(12-28-33)9-15-10-21(34)32-23(15)35/h9,11-12,14,17-18,30H,1-8,10,13H2,(H,29,31)(H,32,34,35)/b15-9+
• InChIKey: GXXHXVZPFOYMKV-OQLLNIDSSA-N
• XLogP: 3.07
• TPSA: 134.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.60
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[[7-(cyclopropylamino)-5-[[4-(3,3,3-trifluoropropylsulfonylmethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

The IUPAC name of (3E)-3-[[7-(cyclopropylamino)-5-[[4-(3,3,3-trifluoropropylsulfonylmethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 58315173) is (3E)-3-[[7-(cyclopropylamino)-5-[[4-(3,3,3-trifluoropropylsulfonylmethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

What is the SMILES notation for (3E)-3-[[7-(cyclopropylamino)-5-[[4-(3,3,3-trifluoropropylsulfonylmethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

The canonical SMILES for (3E)-3-[[7-(cyclopropylamino)-5-[[4-(3,3,3-trifluoropropylsulfonylmethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C\c2cnn3c(NC4CC4)cc(NC4CCC(CS(=O)(=O)CCC(F)(F)F)CC4)nc23)C(=O)N1.

What is the InChIKey of (3E)-3-[[7-(cyclopropylamino)-5-[[4-(3,3,3-trifluoropropylsulfonylmethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

The InChIKey is GXXHXVZPFOYMKV-OQLLNIDSSA-N. The full InChI is InChI=1S/C24H29F3N6O4S/c25-24(26,27)7-8-38(36,37)13-14-1-3-17(4-2-14)29-19-11-20(30-18-5-6-18)33-22(31-19)16(12-28-33)9-15-10-21(34)32-23(15)35/h9,11-12,14,17-18,30H,1-8,10,13H2,(H,29,31)(H,32,34,35)/b15-9+.

What are the key properties of (3E)-3-[[7-(cyclopropylamino)-5-[[4-(3,3,3-trifluoropropylsulfonylmethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

(3E)-3-[[7-(cyclopropylamino)-5-[[4-(3,3,3-trifluoropropylsulfonylmethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 554.60 g/mol, XLogP of 3.07, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[[7-(cyclopropylamino)-5-[[4-(3,3,3-trifluoropropylsulfonylmethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58315173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).