4-[[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methoxy]-4-oxobutanoic acid

C25H22ClFN6O6 — CID 51038632

About 4-[[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methoxy]-4-oxobutanoic acid

4-[[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methoxy]-4-oxobutanoic acid (PubChem CID 51038632) has the molecular formula C25H22ClFN6O6 and a molecular weight of 556.94 g/mol. Its IUPAC name is 4-[[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methoxy]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methoxy]-4-oxobutanoic acid
• PubChem CID: 51038632
• Molecular Formula: C25H22ClFN6O6
• Molecular Weight: 556.94 g/mol
• Exact Mass: 556.13
• IUPAC Name: 4-[[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methoxy]-4-oxobutanoic acid
• SMILES: O=C(O)CCC(=O)OCN1C(=O)C/C(=C\c2cnn3c(NC4CC4)cc(Nc4cc(Cl)ccc4F)nc23)C1=O
• InChI: InChI=1S/C25H22ClFN6O6/c26-15-1-4-17(27)18(9-15)30-19-10-20(29-16-2-3-16)33-24(31-19)14(11-28-33)7-13-8-21(34)32(25(13)38)12-39-23(37)6-5-22(35)36/h1,4,7,9-11,16,29H,2-3,5-6,8,12H2,(H,30,31)(H,35,36)/b13-7+
• InChIKey: RQGVXQWSRFPFLF-NTUHNPAUSA-N
• XLogP: 3.35
• TPSA: 155.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.94
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methoxy]-4-oxobutanoic acid?

The IUPAC name of 4-[[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methoxy]-4-oxobutanoic acid (CID 51038632) is 4-[[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methoxy]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methoxy]-4-oxobutanoic acid?

The canonical SMILES for 4-[[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methoxy]-4-oxobutanoic acid is O=C(O)CCC(=O)OCN1C(=O)C/C(=C\c2cnn3c(NC4CC4)cc(Nc4cc(Cl)ccc4F)nc23)C1=O.

What is the InChIKey of 4-[[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methoxy]-4-oxobutanoic acid?

The InChIKey is RQGVXQWSRFPFLF-NTUHNPAUSA-N. The full InChI is InChI=1S/C25H22ClFN6O6/c26-15-1-4-17(27)18(9-15)30-19-10-20(29-16-2-3-16)33-24(31-19)14(11-28-33)7-13-8-21(34)32(25(13)38)12-39-23(37)6-5-22(35)36/h1,4,7,9-11,16,29H,2-3,5-6,8,12H2,(H,30,31)(H,35,36)/b13-7+.

What are the key properties of 4-[[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methoxy]-4-oxobutanoic acid?

4-[[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methoxy]-4-oxobutanoic acid has a molecular weight of 556.94 g/mol, XLogP of 3.35, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methoxy]-4-oxobutanoic acid is sourced from PubChem (CID 51038632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).