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

C20H14F4N6O3 — CID 58314565

IUPAC(3E)-3-[[4-(cyclopropylamino)-2-[2-fluoro-5-(trifluoromethyl)phenoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)nc(Oc4cc(C(F)(F)F)ccc4F)nc23)C(=O)N1
InChIInChI=1S/C20H14F4N6O3/c21-13-4-1-11(20(22,23)24)7-14(13)33-19-28-16-10(5-9-6-15(31)27-17(9)32)8-25-30(16)18(29-19)26-12-2-3-12/h1,4-5,7-8,12H,2-3,6H2,(H,26,28,29)(H,27,31,32)/b9-5+
InChIKeyKECHPBQZDZAQFU-WEVVVXLNSA-N
MW462.36 g/mol
LogP3.08
Rot. Bonds5

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

(3E)-3-[[4-(cyclopropylamino)-2-[2-fluoro-5-(trifluoromethyl)phenoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58314565) has the molecular formula C20H14F4N6O3 and a molecular weight of 462.36 g/mol. Its IUPAC name is (3E)-3-[[4-(cyclopropylamino)-2-[2-fluoro-5-(trifluoromethyl)phenoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[4-(cyclopropylamino)-2-[2-fluoro-5-(trifluoromethyl)phenoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58314565
Molecular FormulaC20H14F4N6O3
Molecular Weight462.36 g/mol
Exact Mass462.11
IUPAC Name(3E)-3-[[4-(cyclopropylamino)-2-[2-fluoro-5-(trifluoromethyl)phenoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)nc(Oc4cc(C(F)(F)F)ccc4F)nc23)C(=O)N1
InChIInChI=1S/C20H14F4N6O3/c21-13-4-1-11(20(22,23)24)7-14(13)33-19-28-16-10(5-9-6-15(31)27-17(9)32)8-25-30(16)18(29-19)26-12-2-3-12/h1,4-5,7-8,12H,2-3,6H2,(H,26,28,29)(H,27,31,32)/b9-5+
InChIKeyKECHPBQZDZAQFU-WEVVVXLNSA-N
XLogP3.08
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.36
LogP ≤ 53.08
H-Bond Donors ≤ 52
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-(cyclopropylamino)-2-[2-fluoro-5-(trifluoromethyl)phenoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[4-(cyclopropylamino)-2-[2-fluoro-5-(trifluoromethyl)phenoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58314565) is (3E)-3-[[4-(cyclopropylamino)-2-[2-fluoro-5-(trifluoromethyl)phenoxy]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-[2-fluoro-5-(trifluoromethyl)phenoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[4-(cyclopropylamino)-2-[2-fluoro-5-(trifluoromethyl)phenoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C\c2cnn3c(NC4CC4)nc(Oc4cc(C(F)(F)F)ccc4F)nc23)C(=O)N1.
What is the InChIKey of (3E)-3-[[4-(cyclopropylamino)-2-[2-fluoro-5-(trifluoromethyl)phenoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is KECHPBQZDZAQFU-WEVVVXLNSA-N. The full InChI is InChI=1S/C20H14F4N6O3/c21-13-4-1-11(20(22,23)24)7-14(13)33-19-28-16-10(5-9-6-15(31)27-17(9)32)8-25-30(16)18(29-19)26-12-2-3-12/h1,4-5,7-8,12H,2-3,6H2,(H,26,28,29)(H,27,31,32)/b9-5+.
What are the key properties of (3E)-3-[[4-(cyclopropylamino)-2-[2-fluoro-5-(trifluoromethyl)phenoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[4-(cyclopropylamino)-2-[2-fluoro-5-(trifluoromethyl)phenoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 462.36 g/mol, XLogP of 3.08, 5 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-[2-fluoro-5-(trifluoromethyl)phenoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58314565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).