(3E)-3-[[4-(cyclopropylamino)-2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

C23H19FN6O3 — CID 58314387

IUPAC(3E)-3-[[4-(cyclopropylamino)-2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESCC1=Cc2c(ccc(Oc3nc(NC4CC4)n4ncc(/C=C5\CC(=O)NC5=O)c4n3)c2F)C1
InChIInChI=1S/C23H19FN6O3/c1-11-6-12-2-5-17(19(24)16(12)7-11)33-23-28-20-14(8-13-9-18(31)27-21(13)32)10-25-30(20)22(29-23)26-15-3-4-15/h2,5,7-8,10,15H,3-4,6,9H2,1H3,(H,26,28,29)(H,27,31,32)/b13-8+
InChIKeyQKCDEARJJLIVAI-MDWZMJQESA-N
MW446.44 g/mol
LogP3.02
Rot. Bonds5

About (3E)-3-[[4-(cyclopropylamino)-2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[4-(cyclopropylamino)-2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58314387) has the molecular formula C23H19FN6O3 and a molecular weight of 446.44 g/mol. Its IUPAC name is (3E)-3-[[4-(cyclopropylamino)-2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]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-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58314387
Molecular FormulaC23H19FN6O3
Molecular Weight446.44 g/mol
Exact Mass446.15
IUPAC Name(3E)-3-[[4-(cyclopropylamino)-2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESCC1=Cc2c(ccc(Oc3nc(NC4CC4)n4ncc(/C=C5\CC(=O)NC5=O)c4n3)c2F)C1
InChIInChI=1S/C23H19FN6O3/c1-11-6-12-2-5-17(19(24)16(12)7-11)33-23-28-20-14(8-13-9-18(31)27-21(13)32)10-25-30(20)22(29-23)26-15-3-4-15/h2,5,7-8,10,15H,3-4,6,9H2,1H3,(H,26,28,29)(H,27,31,32)/b13-8+
InChIKeyQKCDEARJJLIVAI-MDWZMJQESA-N
XLogP3.02
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.44
LogP ≤ 53.02
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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Related Compounds

(3E)-3-[[7-(cyclopropylamino)-5-[[3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58196685
(3E)-3-[[4-(cyclopropylamino)-2-(3-fluorophenoxy)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58313891
(3E)-3-[[7-(cyclopropylamino)-5-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58313943
(3E)-3-[[4-(cyclopropylamino)-2-[[2-[3-(trifluoromethoxy)phenyl]phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58314029
(3E)-3-[[4-(cyclopropylamino)-2-(2-fluorophenoxy)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58314043
(3E)-3-[[7-(cyclopropylamino)-5-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58314063
(3E)-3-[[2-[2-chloro-5-(trifluoromethyl)phenoxy]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58314144
(3E)-3-[[2-(5-chloro-2-fluorophenoxy)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58314190
(3E)-3-[[7-(cyclopropylamino)-5-(2-fluoro-6-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58314290
(3E)-3-[[4-(cyclopropylamino)-2-(4-fluoro-2-methylphenoxy)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58314391
N-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3-(trifluoromethoxy)benzamide
CID 58314491
(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

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[4-(cyclopropylamino)-2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]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-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58314387) is (3E)-3-[[4-(cyclopropylamino)-2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]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-fluoro-2-methyl-1H-inden-5-yl)oxy]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-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is CC1=Cc2c(ccc(Oc3nc(NC4CC4)n4ncc(/C=C5\CC(=O)NC5=O)c4n3)c2F)C1.
What is the InChIKey of (3E)-3-[[4-(cyclopropylamino)-2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is QKCDEARJJLIVAI-MDWZMJQESA-N. The full InChI is InChI=1S/C23H19FN6O3/c1-11-6-12-2-5-17(19(24)16(12)7-11)33-23-28-20-14(8-13-9-18(31)27-21(13)32)10-25-30(20)22(29-23)26-15-3-4-15/h2,5,7-8,10,15H,3-4,6,9H2,1H3,(H,26,28,29)(H,27,31,32)/b13-8+.
What are the key properties of (3E)-3-[[4-(cyclopropylamino)-2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[4-(cyclopropylamino)-2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 446.44 g/mol, XLogP of 3.02, 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-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58314387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).