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

C25H24ClFN6O6 — CID 123564465

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

4-[[3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-hydroxy-5-oxopyrrolidin-1-yl]methoxy]-4-oxobutanoic acid (PubChem CID 123564465) has the molecular formula C25H24ClFN6O6 and a molecular weight of 558.95 g/mol. Its IUPAC name is 4-[[3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-hydroxy-5-oxopyrrolidin-1-yl]methoxy]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-hydroxy-5-oxopyrrolidin-1-yl]methoxy]-4-oxobutanoic acid
• PubChem CID: 123564465
• Molecular Formula: C25H24ClFN6O6
• Molecular Weight: 558.95 g/mol
• Exact Mass: 558.14
• IUPAC Name: 4-[[3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-hydroxy-5-oxopyrrolidin-1-yl]methoxy]-4-oxobutanoic acid
• SMILES: O=C(O)CCC(=O)OCN1C(=O)CC(=Cc2cnn3c(NC4CC4)cc(Nc4cc(Cl)ccc4F)nc23)C1O
• InChI: InChI=1S/C25H24ClFN6O6/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/h1,4,7,9-11,16,25,29,38H,2-3,5-6,8,12H2,(H,30,31)(H,35,36)
• InChIKey: NHAGXWKDRPJFQG-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 158.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.95
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 4-[[3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-hydroxy-5-oxopyrrolidin-1-yl]methoxy]-4-oxobutanoic acid (CID 123564465) is 4-[[3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-hydroxy-5-oxopyrrolidin-1-yl]methoxy]-4-oxobutanoic acid.

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

The canonical SMILES for 4-[[3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-hydroxy-5-oxopyrrolidin-1-yl]methoxy]-4-oxobutanoic acid is O=C(O)CCC(=O)OCN1C(=O)CC(=Cc2cnn3c(NC4CC4)cc(Nc4cc(Cl)ccc4F)nc23)C1O.

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

The InChIKey is NHAGXWKDRPJFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN6O6/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/h1,4,7,9-11,16,25,29,38H,2-3,5-6,8,12H2,(H,30,31)(H,35,36).

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

4-[[3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-hydroxy-5-oxopyrrolidin-1-yl]methoxy]-4-oxobutanoic acid has a molecular weight of 558.95 g/mol, XLogP of 3.14, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-hydroxy-5-oxopyrrolidin-1-yl]methoxy]-4-oxobutanoic acid is sourced from PubChem (CID 123564465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).