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

C24H26FN7O3 — CID 58196458

IUPAC(3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-[(4-hydroxycyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NCCc4cccc(F)c4)nc(NC4CCC(O)CC4)nc23)C(=O)N1
InChIInChI=1S/C24H26FN7O3/c25-17-3-1-2-14(10-17)8-9-26-24-31-23(28-18-4-6-19(33)7-5-18)30-21-16(13-27-32(21)24)11-15-12-20(34)29-22(15)35/h1-3,10-11,13,18-19,33H,4-9,12H2,(H,29,34,35)(H2,26,28,30,31)/b15-11+
InChIKeyGIXBQNVAVTYKGI-RVDMUPIBSA-N
MW479.52 g/mol
LogP2.06
Rot. Bonds7

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

(3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-[(4-hydroxycyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58196458) has the molecular formula C24H26FN7O3 and a molecular weight of 479.52 g/mol. Its IUPAC name is (3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-[(4-hydroxycyclohexyl)amino]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-[(4-hydroxycyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58196458
Molecular FormulaC24H26FN7O3
Molecular Weight479.52 g/mol
Exact Mass479.21
IUPAC Name(3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-[(4-hydroxycyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NCCc4cccc(F)c4)nc(NC4CCC(O)CC4)nc23)C(=O)N1
InChIInChI=1S/C24H26FN7O3/c25-17-3-1-2-14(10-17)8-9-26-24-31-23(28-18-4-6-19(33)7-5-18)30-21-16(13-27-32(21)24)11-15-12-20(34)29-22(15)35/h1-3,10-11,13,18-19,33H,4-9,12H2,(H,29,34,35)(H2,26,28,30,31)/b15-11+
InChIKeyGIXBQNVAVTYKGI-RVDMUPIBSA-N
XLogP2.06
TPSA133.54 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.52
LogP ≤ 52.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-[(4-hydroxycyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-[(4-hydroxycyclohexyl)amino]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-[(4-hydroxycyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58196458) is (3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-[(4-hydroxycyclohexyl)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-[2-(3-fluorophenyl)ethylamino]-2-[(4-hydroxycyclohexyl)amino]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-[(4-hydroxycyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C\c2cnn3c(NCCc4cccc(F)c4)nc(NC4CCC(O)CC4)nc23)C(=O)N1.
What is the InChIKey of (3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-[(4-hydroxycyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is GIXBQNVAVTYKGI-RVDMUPIBSA-N. The full InChI is InChI=1S/C24H26FN7O3/c25-17-3-1-2-14(10-17)8-9-26-24-31-23(28-18-4-6-19(33)7-5-18)30-21-16(13-27-32(21)24)11-15-12-20(34)29-22(15)35/h1-3,10-11,13,18-19,33H,4-9,12H2,(H,29,34,35)(H2,26,28,30,31)/b15-11+.
What are the key properties of (3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-[(4-hydroxycyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-[(4-hydroxycyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 479.52 g/mol, XLogP of 2.06, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[4-[2-(3-fluorophenyl)ethylamino]-2-[(4-hydroxycyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58196458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).