[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl 2-aminopropanoate

C24H23ClFN7O4 — CID 58314386

IUPAC[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl 2-aminopropanoate
SMILESCC(N)C(=O)OCN1C(=O)C/C(=C\c2cnn3c(NC4CC4)cc(Nc4cc(Cl)ccc4F)nc23)C1=O
InChIInChI=1S/C24H23ClFN7O4/c1-12(27)24(36)37-11-32-21(34)7-13(23(32)35)6-14-10-28-33-20(29-16-3-4-16)9-19(31-22(14)33)30-18-8-15(25)2-5-17(18)26/h2,5-6,8-10,12,16,29H,3-4,7,11,27H2,1H3,(H,30,31)/b13-6+
InChIKeyJBADVYITLNZKJJ-AWNIVKPZSA-N
MW527.94 g/mol
LogP2.83
Rot. Bonds8

About [(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl 2-aminopropanoate

[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl 2-aminopropanoate (PubChem CID 58314386) has the molecular formula C24H23ClFN7O4 and a molecular weight of 527.94 g/mol. Its IUPAC name is [(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl 2-aminopropanoate.

Molecular Properties

Compound Name[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl 2-aminopropanoate
PubChem CID58314386
Molecular FormulaC24H23ClFN7O4
Molecular Weight527.94 g/mol
Exact Mass527.15
IUPAC Name[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl 2-aminopropanoate
SMILESCC(N)C(=O)OCN1C(=O)C/C(=C\c2cnn3c(NC4CC4)cc(Nc4cc(Cl)ccc4F)nc23)C1=O
InChIInChI=1S/C24H23ClFN7O4/c1-12(27)24(36)37-11-32-21(34)7-13(23(32)35)6-14-10-28-33-20(29-16-3-4-16)9-19(31-22(14)33)30-18-8-15(25)2-5-17(18)26/h2,5-6,8-10,12,16,29H,3-4,7,11,27H2,1H3,(H,30,31)/b13-6+
InChIKeyJBADVYITLNZKJJ-AWNIVKPZSA-N
XLogP2.83
TPSA143.95 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.94
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl 2-aminopropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl 2-aminopropanoate?
The IUPAC name of [(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl 2-aminopropanoate (CID 58314386) is [(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl 2-aminopropanoate.
What is the SMILES notation for [(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl 2-aminopropanoate?
The canonical SMILES for [(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl 2-aminopropanoate is CC(N)C(=O)OCN1C(=O)C/C(=C\c2cnn3c(NC4CC4)cc(Nc4cc(Cl)ccc4F)nc23)C1=O.
What is the InChIKey of [(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl 2-aminopropanoate?
The InChIKey is JBADVYITLNZKJJ-AWNIVKPZSA-N. The full InChI is InChI=1S/C24H23ClFN7O4/c1-12(27)24(36)37-11-32-21(34)7-13(23(32)35)6-14-10-28-33-20(29-16-3-4-16)9-19(31-22(14)33)30-18-8-15(25)2-5-17(18)26/h2,5-6,8-10,12,16,29H,3-4,7,11,27H2,1H3,(H,30,31)/b13-6+.
What are the key properties of [(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl 2-aminopropanoate?
[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl 2-aminopropanoate has a molecular weight of 527.94 g/mol, XLogP of 2.83, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl 2-aminopropanoate is sourced from PubChem (CID 58314386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).