2-[5-[6-[4-[[6-bromo-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]pyridazin-3-yl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide

C41H33BrFN9O7S — CID 168870973

About 2-[5-[6-[4-[[6-bromo-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]pyridazin-3-yl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide

2-[5-[6-[4-[[6-bromo-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]pyridazin-3-yl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 168870973) has the molecular formula C41H33BrFN9O7S and a molecular weight of 894.74 g/mol. Its IUPAC name is 2-[5-[6-[4-[[6-bromo-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]pyridazin-3-yl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[5-[6-[4-[[6-bromo-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]pyridazin-3-yl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide
• PubChem CID: 168870973
• Molecular Formula: C41H33BrFN9O7S
• Molecular Weight: 894.74 g/mol
• Exact Mass: 893.14
• IUPAC Name: 2-[5-[6-[4-[[6-bromo-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]pyridazin-3-yl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide
• SMILES: O=C1CCC(N2C(=O)c3cc(Br)c(CN4CCN(c5ccc(-c6ccc7c(c6)C(=O)N(C(C(=O)Nc6nccs6)c6cc(F)ccc6O)C7)nn5)CC4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C41H33BrFN9O7S/c42-29-18-27-26(39(58)52(40(27)59)31-5-8-34(54)45-36(31)55)16-23(29)19-49-10-12-50(13-11-49)33-7-4-30(47-48-33)21-1-2-22-20-51(38(57)25(22)15-21)35(28-17-24(43)3-6-32(28)53)37(56)46-41-44-9-14-60-41/h1-4,6-7,9,14-18,31,35,53H,5,8,10-13,19-20H2,(H,44,46,56)(H,45,54,55)
• InChIKey: APWCGXXRUCWXGW-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 198.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	894.74
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[6-[4-[[6-bromo-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]pyridazin-3-yl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide?

The IUPAC name of 2-[5-[6-[4-[[6-bromo-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]pyridazin-3-yl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide (CID 168870973) is 2-[5-[6-[4-[[6-bromo-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]pyridazin-3-yl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide.

What is the SMILES notation for 2-[5-[6-[4-[[6-bromo-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]pyridazin-3-yl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide?

The canonical SMILES for 2-[5-[6-[4-[[6-bromo-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]pyridazin-3-yl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide is O=C1CCC(N2C(=O)c3cc(Br)c(CN4CCN(c5ccc(-c6ccc7c(c6)C(=O)N(C(C(=O)Nc6nccs6)c6cc(F)ccc6O)C7)nn5)CC4)cc3C2=O)C(=O)N1.

What is the InChIKey of 2-[5-[6-[4-[[6-bromo-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]pyridazin-3-yl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide?

The InChIKey is APWCGXXRUCWXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H33BrFN9O7S/c42-29-18-27-26(39(58)52(40(27)59)31-5-8-34(54)45-36(31)55)16-23(29)19-49-10-12-50(13-11-49)33-7-4-30(47-48-33)21-1-2-22-20-51(38(57)25(22)15-21)35(28-17-24(43)3-6-32(28)53)37(56)46-41-44-9-14-60-41/h1-4,6-7,9,14-18,31,35,53H,5,8,10-13,19-20H2,(H,44,46,56)(H,45,54,55).

What are the key properties of 2-[5-[6-[4-[[6-bromo-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]pyridazin-3-yl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide?

2-[5-[6-[4-[[6-bromo-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]pyridazin-3-yl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 894.74 g/mol, XLogP of 4.27, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[6-[4-[[6-bromo-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]pyridazin-3-yl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 168870973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).