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

C26H24ClFN6O6 — CID 76721896

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

5-[[3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methoxy]-5-oxopentanoic acid (PubChem CID 76721896) has the molecular formula C26H24ClFN6O6 and a molecular weight of 570.97 g/mol. Its IUPAC name is 5-[[3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methoxy]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methoxy]-5-oxopentanoic acid
• PubChem CID: 76721896
• Molecular Formula: C26H24ClFN6O6
• Molecular Weight: 570.97 g/mol
• Exact Mass: 570.14
• IUPAC Name: 5-[[3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methoxy]-5-oxopentanoic acid
• SMILES: O=C(O)CCCC(=O)OCN1C(=O)CC(=Cc2cnn3c(NC4CC4)cc(Nc4cc(Cl)ccc4F)nc23)C1=O
• InChI: InChI=1S/C26H24ClFN6O6/c27-16-4-7-18(28)19(10-16)31-20-11-21(30-17-5-6-17)34-25(32-20)15(12-29-34)8-14-9-22(35)33(26(14)39)13-40-24(38)3-1-2-23(36)37/h4,7-8,10-12,17,30H,1-3,5-6,9,13H2,(H,31,32)(H,36,37)
• InChIKey: YMSOAZPKKDQLMQ-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 155.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.97
LogP ≤ 5	3.74
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 5-[[3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methoxy]-5-oxopentanoic acid?

The IUPAC name of 5-[[3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methoxy]-5-oxopentanoic acid (CID 76721896) is 5-[[3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methoxy]-5-oxopentanoic acid.

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

The canonical SMILES for 5-[[3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methoxy]-5-oxopentanoic acid is O=C(O)CCCC(=O)OCN1C(=O)CC(=Cc2cnn3c(NC4CC4)cc(Nc4cc(Cl)ccc4F)nc23)C1=O.

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

The InChIKey is YMSOAZPKKDQLMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClFN6O6/c27-16-4-7-18(28)19(10-16)31-20-11-21(30-17-5-6-17)34-25(32-20)15(12-29-34)8-14-9-22(35)33(26(14)39)13-40-24(38)3-1-2-23(36)37/h4,7-8,10-12,17,30H,1-3,5-6,9,13H2,(H,31,32)(H,36,37).

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

5-[[3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methoxy]-5-oxopentanoic acid has a molecular weight of 570.97 g/mol, XLogP of 3.74, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methoxy]-5-oxopentanoic acid is sourced from PubChem (CID 76721896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).