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

C23H22F3N9O2 — CID 58315160

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

(3E)-3-[[4-(cyclopropylamino)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58315160) has the molecular formula C23H22F3N9O2 and a molecular weight of 513.48 g/mol. Its IUPAC name is (3E)-3-[[4-(cyclopropylamino)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-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-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
• PubChem CID: 58315160
• Molecular Formula: C23H22F3N9O2
• Molecular Weight: 513.48 g/mol
• Exact Mass: 513.18
• IUPAC Name: (3E)-3-[[4-(cyclopropylamino)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-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(N4CCN(c5ccc(C(F)(F)F)cn5)CC4)nc23)C(=O)N1
• InChI: InChI=1S/C23H22F3N9O2/c24-23(25,26)15-1-4-17(27-12-15)33-5-7-34(8-6-33)21-31-19-14(9-13-10-18(36)30-20(13)37)11-28-35(19)22(32-21)29-16-2-3-16/h1,4,9,11-12,16H,2-3,5-8,10H2,(H,29,31,32)(H,30,36,37)/b13-9+
• InChIKey: FZGHDGSQZGEQIF-UKTHLTGXSA-N
• XLogP: 1.87
• TPSA: 120.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.48
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	2
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-[5-(trifluoromethyl)-2-pyridinyl]piperazin-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-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58315160) is (3E)-3-[[4-(cyclopropylamino)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-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-[5-(trifluoromethyl)-2-pyridinyl]piperazin-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-[5-(trifluoromethyl)-2-pyridinyl]piperazin-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(N4CCN(c5ccc(C(F)(F)F)cn5)CC4)nc23)C(=O)N1.

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

The InChIKey is FZGHDGSQZGEQIF-UKTHLTGXSA-N. The full InChI is InChI=1S/C23H22F3N9O2/c24-23(25,26)15-1-4-17(27-12-15)33-5-7-34(8-6-33)21-31-19-14(9-13-10-18(36)30-20(13)37)11-28-35(19)22(32-21)29-16-2-3-16/h1,4,9,11-12,16H,2-3,5-8,10H2,(H,29,31,32)(H,30,36,37)/b13-9+.

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

(3E)-3-[[4-(cyclopropylamino)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 513.48 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[[4-(cyclopropylamino)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58315160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).