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

C34H32ClFN6O5 — CID 58196467

About 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

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 58196467) has the molecular formula C34H32ClFN6O5 and a molecular weight of 659.12 g/mol. Its IUPAC name is 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: 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: 58196467
• Molecular Formula: C34H32ClFN6O5
• Molecular Weight: 659.12 g/mol
• Exact Mass: 658.21
• IUPAC Name: 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
• InChI: InChI=1S/C34H32ClFN6O5/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/h2-7,10,14,16-18,20,25,38H,8-9,11-13,15,19H2,1H3,(H,39,40)/b22-14+
• InChIKey: QJOAJRVRTJKOSN-HYARGMPZSA-N
• XLogP: 5.71
• TPSA: 135.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.12
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
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 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 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 58196467) is 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 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 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.

What is the InChIKey of 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 QJOAJRVRTJKOSN-HYARGMPZSA-N. The full InChI is InChI=1S/C34H32ClFN6O5/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/h2-7,10,14,16-18,20,25,38H,8-9,11-13,15,19H2,1H3,(H,39,40)/b22-14+.

What are the key properties of 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?

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 659.12 g/mol, XLogP of 5.71, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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 58196467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).