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

C50H46Cl2F2N12O10 — CID 123841627

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

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;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl 2-methylpropanoate (PubChem CID 123841627) has the molecular formula C50H46Cl2F2N12O10 and a molecular weight of 1083.89 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;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl 2-methylpropanoate.

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;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl 2-methylpropanoate
• PubChem CID: 123841627
• Molecular Formula: C50H46Cl2F2N12O10
• Molecular Weight: 1083.89 g/mol
• Exact Mass: 1082.28
• 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;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl 2-methylpropanoate
• SMILES: CC(C)C(=O)OCN1C(=O)C/C(=C\c2cnn3c(NC4CC4)cc(Nc4cc(Cl)ccc4F)nc23)C1=O.O=C(O)CCC(=O)OCN1C(=O)C/C(=C\c2cnn3c(NC4CC4)cc(Nc4cc(Cl)ccc4F)nc23)C1=O
• InChI: InChI=1S/C25H22ClFN6O6.C25H24ClFN6O4/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;1-13(2)25(36)37-12-32-22(34)8-14(24(32)35)7-15-11-28-33-21(29-17-4-5-17)10-20(31-23(15)33)30-19-9-16(26)3-6-18(19)27/h1,4,7,9-11,16,29H,2-3,5-6,8,12H2,(H,30,31)(H,35,36);3,6-7,9-11,13,17,29H,4-5,8,12H2,1-2H3,(H,30,31)/b13-7+;14-7+
• InChIKey: RGMGIBLCJOSNPT-YGLRQQGJSA-N
• XLogP: 7.49
• TPSA: 273.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 18
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1083.89
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

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

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;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl 2-methylpropanoate (CID 123841627) 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;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl 2-methylpropanoate.

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

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;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl 2-methylpropanoate is CC(C)C(=O)OCN1C(=O)C/C(=C\c2cnn3c(NC4CC4)cc(Nc4cc(Cl)ccc4F)nc23)C1=O.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;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl 2-methylpropanoate?

The InChIKey is RGMGIBLCJOSNPT-YGLRQQGJSA-N. The full InChI is InChI=1S/C25H22ClFN6O6.C25H24ClFN6O4/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;1-13(2)25(36)37-12-32-22(34)8-14(24(32)35)7-15-11-28-33-21(29-17-4-5-17)10-20(31-23(15)33)30-19-9-16(26)3-6-18(19)27/h1,4,7,9-11,16,29H,2-3,5-6,8,12H2,(H,30,31)(H,35,36);3,6-7,9-11,13,17,29H,4-5,8,12H2,1-2H3,(H,30,31)/b13-7+;14-7+.

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

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;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl 2-methylpropanoate has a molecular weight of 1083.89 g/mol, XLogP of 7.49, 18 rotatable bonds, 5 hydrogen bond donors, and 19 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;[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]methyl 2-methylpropanoate is sourced from PubChem (CID 123841627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).