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

C26H24FN7O2 — CID 58196664

IUPAC(3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-(1-phenylethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESCC(Nc1nc(NCCc2cccc(F)c2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1)c1ccccc1
InChIInChI=1S/C26H24FN7O2/c1-16(18-7-3-2-4-8-18)30-25-32-23-20(13-19-14-22(35)31-24(19)36)15-29-34(23)26(33-25)28-11-10-17-6-5-9-21(27)12-17/h2-9,12-13,15-16H,10-11,14H2,1H3,(H,31,35,36)(H2,28,30,32,33)/b19-13+
InChIKeyFOXLLQFXIOUVJL-CPNJWEJPSA-N
MW485.52 g/mol
LogP3.52
Rot. Bonds8

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

(3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-(1-phenylethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58196664) has the molecular formula C26H24FN7O2 and a molecular weight of 485.52 g/mol. Its IUPAC name is (3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-(1-phenylethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-(1-phenylethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58196664
Molecular FormulaC26H24FN7O2
Molecular Weight485.52 g/mol
Exact Mass485.20
IUPAC Name(3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-(1-phenylethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESCC(Nc1nc(NCCc2cccc(F)c2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1)c1ccccc1
InChIInChI=1S/C26H24FN7O2/c1-16(18-7-3-2-4-8-18)30-25-32-23-20(13-19-14-22(35)31-24(19)36)15-29-34(23)26(33-25)28-11-10-17-6-5-9-21(27)12-17/h2-9,12-13,15-16H,10-11,14H2,1H3,(H,31,35,36)(H2,28,30,32,33)/b19-13+
InChIKeyFOXLLQFXIOUVJL-CPNJWEJPSA-N
XLogP3.52
TPSA113.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.52
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-(1-phenylethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-(1-phenylethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58196664) is (3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-(1-phenylethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-(1-phenylethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-(1-phenylethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is CC(Nc1nc(NCCc2cccc(F)c2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1)c1ccccc1.
What is the InChIKey of (3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-(1-phenylethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is FOXLLQFXIOUVJL-CPNJWEJPSA-N. The full InChI is InChI=1S/C26H24FN7O2/c1-16(18-7-3-2-4-8-18)30-25-32-23-20(13-19-14-22(35)31-24(19)36)15-29-34(23)26(33-25)28-11-10-17-6-5-9-21(27)12-17/h2-9,12-13,15-16H,10-11,14H2,1H3,(H,31,35,36)(H2,28,30,32,33)/b19-13+.
What are the key properties of (3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-(1-phenylethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-(1-phenylethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 485.52 g/mol, XLogP of 3.52, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-(1-phenylethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58196664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).