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

C21H20F3N7O4 — CID 58314874

IUPAC(3E)-3-[[4-(2-ethoxyethylamino)-2-[3-(trifluoromethoxy)anilino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESCCOCCNc1nc(Nc2cccc(OC(F)(F)F)c2)nc2c(/C=C3\CC(=O)NC3=O)cnn12
InChIInChI=1S/C21H20F3N7O4/c1-2-34-7-6-25-20-30-19(27-14-4-3-5-15(10-14)35-21(22,23)24)29-17-13(11-26-31(17)20)8-12-9-16(32)28-18(12)33/h3-5,8,10-11H,2,6-7,9H2,1H3,(H,28,32,33)(H2,25,27,29,30)/b12-8+
InChIKeyXIQLOAKIFDFXAZ-XYOKQWHBSA-N
MW491.43 g/mol
LogP2.64
Rot. Bonds9

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

(3E)-3-[[4-(2-ethoxyethylamino)-2-[3-(trifluoromethoxy)anilino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58314874) has the molecular formula C21H20F3N7O4 and a molecular weight of 491.43 g/mol. Its IUPAC name is (3E)-3-[[4-(2-ethoxyethylamino)-2-[3-(trifluoromethoxy)anilino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[4-(2-ethoxyethylamino)-2-[3-(trifluoromethoxy)anilino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58314874
Molecular FormulaC21H20F3N7O4
Molecular Weight491.43 g/mol
Exact Mass491.15
IUPAC Name(3E)-3-[[4-(2-ethoxyethylamino)-2-[3-(trifluoromethoxy)anilino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESCCOCCNc1nc(Nc2cccc(OC(F)(F)F)c2)nc2c(/C=C3\CC(=O)NC3=O)cnn12
InChIInChI=1S/C21H20F3N7O4/c1-2-34-7-6-25-20-30-19(27-14-4-3-5-15(10-14)35-21(22,23)24)29-17-13(11-26-31(17)20)8-12-9-16(32)28-18(12)33/h3-5,8,10-11H,2,6-7,9H2,1H3,(H,28,32,33)(H2,25,27,29,30)/b12-8+
InChIKeyXIQLOAKIFDFXAZ-XYOKQWHBSA-N
XLogP2.64
TPSA131.77 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.43
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-ethoxyethylamino)-2-[3-(trifluoromethoxy)anilino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[4-(2-ethoxyethylamino)-2-[3-(trifluoromethoxy)anilino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58314874) is (3E)-3-[[4-(2-ethoxyethylamino)-2-[3-(trifluoromethoxy)anilino]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-ethoxyethylamino)-2-[3-(trifluoromethoxy)anilino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[4-(2-ethoxyethylamino)-2-[3-(trifluoromethoxy)anilino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is CCOCCNc1nc(Nc2cccc(OC(F)(F)F)c2)nc2c(/C=C3\CC(=O)NC3=O)cnn12.
What is the InChIKey of (3E)-3-[[4-(2-ethoxyethylamino)-2-[3-(trifluoromethoxy)anilino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is XIQLOAKIFDFXAZ-XYOKQWHBSA-N. The full InChI is InChI=1S/C21H20F3N7O4/c1-2-34-7-6-25-20-30-19(27-14-4-3-5-15(10-14)35-21(22,23)24)29-17-13(11-26-31(17)20)8-12-9-16(32)28-18(12)33/h3-5,8,10-11H,2,6-7,9H2,1H3,(H,28,32,33)(H2,25,27,29,30)/b12-8+.
What are the key properties of (3E)-3-[[4-(2-ethoxyethylamino)-2-[3-(trifluoromethoxy)anilino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[4-(2-ethoxyethylamino)-2-[3-(trifluoromethoxy)anilino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 491.43 g/mol, XLogP of 2.64, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[4-(2-ethoxyethylamino)-2-[3-(trifluoromethoxy)anilino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58314874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).