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

C20H17FN6O3 — CID 58314391

IUPAC(3E)-3-[[4-(cyclopropylamino)-2-(4-fluoro-2-methylphenoxy)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESCc1cc(F)ccc1Oc1nc(NC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1
InChIInChI=1S/C20H17FN6O3/c1-10-6-13(21)2-5-15(10)30-20-25-17-12(7-11-8-16(28)24-18(11)29)9-22-27(17)19(26-20)23-14-3-4-14/h2,5-7,9,14H,3-4,8H2,1H3,(H,23,25,26)(H,24,28,29)/b11-7+
InChIKeyYXQZPSIENAVEKM-YRNVUSSQSA-N
MW408.39 g/mol
LogP2.37
Rot. Bonds5

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

(3E)-3-[[4-(cyclopropylamino)-2-(4-fluoro-2-methylphenoxy)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58314391) has the molecular formula C20H17FN6O3 and a molecular weight of 408.39 g/mol. Its IUPAC name is (3E)-3-[[4-(cyclopropylamino)-2-(4-fluoro-2-methylphenoxy)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-methylphenoxy)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58314391
Molecular FormulaC20H17FN6O3
Molecular Weight408.39 g/mol
Exact Mass408.13
IUPAC Name(3E)-3-[[4-(cyclopropylamino)-2-(4-fluoro-2-methylphenoxy)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESCc1cc(F)ccc1Oc1nc(NC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1
InChIInChI=1S/C20H17FN6O3/c1-10-6-13(21)2-5-15(10)30-20-25-17-12(7-11-8-16(28)24-18(11)29)9-22-27(17)19(26-20)23-14-3-4-14/h2,5-7,9,14H,3-4,8H2,1H3,(H,23,25,26)(H,24,28,29)/b11-7+
InChIKeyYXQZPSIENAVEKM-YRNVUSSQSA-N
XLogP2.37
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.39
LogP ≤ 52.37
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'}

Analyze (3E)-3-[[4-(cyclopropylamino)-2-(4-fluoro-2-methylphenoxy)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

Related Compounds

N-cyclopropyl-5-[(2R)-2-[5-fluoro-2-(2-methoxyethoxy)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 66900385
US20240025908, Example 20
CID 170680059
US20240025908, Example 21
CID 170680065
US20240025908, Example 7
CID 170680071
US20240025908, Example 6
CID 170680075
N-[(2-methoxyphenyl)methyl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137653151
N-(4,4-difluorocyclohexyl)-5-[(2-methoxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 58063167
5-[(2-fluoro-6-methoxyphenyl)methylamino]-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 58063332
(3E)-3-[[7-(cyclopropylamino)-5-[3-(trifluoromethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58196583
(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-[[7-(cyclopropylamino)-5-(4-fluoro-3-methoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58313839
(3E)-3-[[4-(cyclopropylamino)-2-(3-fluorophenoxy)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58313891

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[4-(cyclopropylamino)-2-(4-fluoro-2-methylphenoxy)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-methylphenoxy)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58314391) is (3E)-3-[[4-(cyclopropylamino)-2-(4-fluoro-2-methylphenoxy)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-methylphenoxy)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-methylphenoxy)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is Cc1cc(F)ccc1Oc1nc(NC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1.
What is the InChIKey of (3E)-3-[[4-(cyclopropylamino)-2-(4-fluoro-2-methylphenoxy)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is YXQZPSIENAVEKM-YRNVUSSQSA-N. The full InChI is InChI=1S/C20H17FN6O3/c1-10-6-13(21)2-5-15(10)30-20-25-17-12(7-11-8-16(28)24-18(11)29)9-22-27(17)19(26-20)23-14-3-4-14/h2,5-7,9,14H,3-4,8H2,1H3,(H,23,25,26)(H,24,28,29)/b11-7+.
What are the key properties of (3E)-3-[[4-(cyclopropylamino)-2-(4-fluoro-2-methylphenoxy)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[4-(cyclopropylamino)-2-(4-fluoro-2-methylphenoxy)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 408.39 g/mol, XLogP of 2.37, 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-methylphenoxy)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58314391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).