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

C18H19F2N7O2 — CID 58314369

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

(3E)-3-[[4-(cyclopropylamino)-2-(4,4-difluoropiperidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58314369) has the molecular formula C18H19F2N7O2 and a molecular weight of 403.39 g/mol. Its IUPAC name is (3E)-3-[[4-(cyclopropylamino)-2-(4,4-difluoropiperidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3E)-3-[[4-(cyclopropylamino)-2-(4,4-difluoropiperidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
• PubChem CID: 58314369
• Molecular Formula: C18H19F2N7O2
• Molecular Weight: 403.39 g/mol
• Exact Mass: 403.16
• IUPAC Name: (3E)-3-[[4-(cyclopropylamino)-2-(4,4-difluoropiperidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
• SMILES: O=C1C/C(=C\c2cnn3c(NC4CC4)nc(N4CCC(F)(F)CC4)nc23)C(=O)N1
• InChI: InChI=1S/C18H19F2N7O2/c19-18(20)3-5-26(6-4-18)16-24-14-11(7-10-8-13(28)23-15(10)29)9-21-27(14)17(25-16)22-12-1-2-12/h7,9,12H,1-6,8H2,(H,22,24,25)(H,23,28,29)/b10-7+
• InChIKey: IMVBKGYYPHQAOJ-JXMROGBWSA-N
• XLogP: 1.36
• TPSA: 104.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.39
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(4,4-difluoropiperidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

The IUPAC name of (3E)-3-[[4-(cyclopropylamino)-2-(4,4-difluoropiperidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58314369) is (3E)-3-[[4-(cyclopropylamino)-2-(4,4-difluoropiperidin-1-yl)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-(4,4-difluoropiperidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

The canonical SMILES for (3E)-3-[[4-(cyclopropylamino)-2-(4,4-difluoropiperidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C\c2cnn3c(NC4CC4)nc(N4CCC(F)(F)CC4)nc23)C(=O)N1.

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

The InChIKey is IMVBKGYYPHQAOJ-JXMROGBWSA-N. The full InChI is InChI=1S/C18H19F2N7O2/c19-18(20)3-5-26(6-4-18)16-24-14-11(7-10-8-13(28)23-15(10)29)9-21-27(14)17(25-16)22-12-1-2-12/h7,9,12H,1-6,8H2,(H,22,24,25)(H,23,28,29)/b10-7+.

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

(3E)-3-[[4-(cyclopropylamino)-2-(4,4-difluoropiperidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 403.39 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[[4-(cyclopropylamino)-2-(4,4-difluoropiperidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58314369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).