(3E)-1-(4-amino-3-oxopentyl)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;benzyl 6-[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]-3-methyl-4-oxohexanoate

C59H57Cl2F2N13O8 — CID 158893726

About (3E)-1-(4-amino-3-oxopentyl)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;benzyl 6-[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]-3-methyl-4-oxohexanoate

(3E)-1-(4-amino-3-oxopentyl)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;benzyl 6-[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]-3-methyl-4-oxohexanoate (PubChem CID 158893726) has the molecular formula C59H57Cl2F2N13O8 and a molecular weight of 1185.09 g/mol. Its IUPAC name is (3E)-1-(4-amino-3-oxopentyl)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;benzyl 6-[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]-3-methyl-4-oxohexanoate.

Molecular Properties

• Compound Name: (3E)-1-(4-amino-3-oxopentyl)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;benzyl 6-[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]-3-methyl-4-oxohexanoate
• PubChem CID: 158893726
• Molecular Formula: C59H57Cl2F2N13O8
• Molecular Weight: 1185.09 g/mol
• Exact Mass: 1183.38
• IUPAC Name: (3E)-1-(4-amino-3-oxopentyl)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;benzyl 6-[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]-3-methyl-4-oxohexanoate
• SMILES: CC(CC(=O)OCc1ccccc1)C(=O)CCN1C(=O)C/C(=C\c2cnn3c(NC4CC4)cc(Nc4cc(Cl)ccc4F)nc23)C1=O.CC(N)C(=O)CCN1C(=O)C/C(=C\c2cnn3c(NC4CC4)cc(Nc4cc(Cl)ccc4F)nc23)C1=O
• InChI: InChI=1S/C34H32ClFN6O5.C25H25ClFN7O3/c1-20(13-32(45)47-19-21-5-3-2-4-6-21)28(43)11-12-41-31(44)15-22(34(41)46)14-23-18-37-42-30(38-25-8-9-25)17-29(40-33(23)42)39-27-16-24(35)7-10-26(27)36;1-13(28)20(35)6-7-33-23(36)9-14(25(33)37)8-15-12-29-34-22(30-17-3-4-17)11-21(32-24(15)34)31-19-10-16(26)2-5-18(19)27/h2-7,10,14,16-18,20,25,38H,8-9,11-13,15,19H2,1H3,(H,39,40);2,5,8,10-13,17,30H,3-4,6-7,9,28H2,1H3,(H,31,32)/b22-14+;14-8+
• InChIKey: JEOJSYIOWISOJS-VBXNQHRDSA-N
• XLogP: 9.00
• TPSA: 269.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 22
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1185.09
LogP ≤ 5	9.00
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 (3E)-1-(4-amino-3-oxopentyl)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;benzyl 6-[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]-3-methyl-4-oxohexanoate?

The IUPAC name of (3E)-1-(4-amino-3-oxopentyl)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;benzyl 6-[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]-3-methyl-4-oxohexanoate (CID 158893726) is (3E)-1-(4-amino-3-oxopentyl)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;benzyl 6-[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]-3-methyl-4-oxohexanoate.

What is the SMILES notation for (3E)-1-(4-amino-3-oxopentyl)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;benzyl 6-[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]-3-methyl-4-oxohexanoate?

The canonical SMILES for (3E)-1-(4-amino-3-oxopentyl)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;benzyl 6-[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]-3-methyl-4-oxohexanoate is CC(CC(=O)OCc1ccccc1)C(=O)CCN1C(=O)C/C(=C\c2cnn3c(NC4CC4)cc(Nc4cc(Cl)ccc4F)nc23)C1=O.CC(N)C(=O)CCN1C(=O)C/C(=C\c2cnn3c(NC4CC4)cc(Nc4cc(Cl)ccc4F)nc23)C1=O.

What is the InChIKey of (3E)-1-(4-amino-3-oxopentyl)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;benzyl 6-[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]-3-methyl-4-oxohexanoate?

The InChIKey is JEOJSYIOWISOJS-VBXNQHRDSA-N. The full InChI is InChI=1S/C34H32ClFN6O5.C25H25ClFN7O3/c1-20(13-32(45)47-19-21-5-3-2-4-6-21)28(43)11-12-41-31(44)15-22(34(41)46)14-23-18-37-42-30(38-25-8-9-25)17-29(40-33(23)42)39-27-16-24(35)7-10-26(27)36;1-13(28)20(35)6-7-33-23(36)9-14(25(33)37)8-15-12-29-34-22(30-17-3-4-17)11-21(32-24(15)34)31-19-10-16(26)2-5-18(19)27/h2-7,10,14,16-18,20,25,38H,8-9,11-13,15,19H2,1H3,(H,39,40);2,5,8,10-13,17,30H,3-4,6-7,9,28H2,1H3,(H,31,32)/b22-14+;14-8+.

What are the key properties of (3E)-1-(4-amino-3-oxopentyl)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;benzyl 6-[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]-3-methyl-4-oxohexanoate?

(3E)-1-(4-amino-3-oxopentyl)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;benzyl 6-[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]-3-methyl-4-oxohexanoate has a molecular weight of 1185.09 g/mol, XLogP of 9.00, 22 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-1-(4-amino-3-oxopentyl)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;benzyl 6-[(3E)-3-[[5-(5-chloro-2-fluoroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2,5-dioxopyrrolidin-1-yl]-3-methyl-4-oxohexanoate is sourced from PubChem (CID 158893726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).