2-[2-[2-[4-[[4-[(6-chloro-2-methylindazol-5-yl)amino]-2,6-dioxo-3-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazin-1-yl]methyl]triazol-1-yl]ethoxy]ethoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide

C40H36ClF3N12O8 — CID 166498736

About 2-[2-[2-[4-[[4-[(6-chloro-2-methylindazol-5-yl)amino]-2,6-dioxo-3-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazin-1-yl]methyl]triazol-1-yl]ethoxy]ethoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide

2-[2-[2-[4-[[4-[(6-chloro-2-methylindazol-5-yl)amino]-2,6-dioxo-3-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazin-1-yl]methyl]triazol-1-yl]ethoxy]ethoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide (PubChem CID 166498736) has the molecular formula C40H36ClF3N12O8 and a molecular weight of 905.25 g/mol. Its IUPAC name is 2-[2-[2-[4-[[4-[(6-chloro-2-methylindazol-5-yl)amino]-2,6-dioxo-3-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazin-1-yl]methyl]triazol-1-yl]ethoxy]ethoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide.

Molecular Properties

• Compound Name: 2-[2-[2-[4-[[4-[(6-chloro-2-methylindazol-5-yl)amino]-2,6-dioxo-3-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazin-1-yl]methyl]triazol-1-yl]ethoxy]ethoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide
• PubChem CID: 166498736
• Molecular Formula: C40H36ClF3N12O8
• Molecular Weight: 905.25 g/mol
• Exact Mass: 904.24
• IUPAC Name: 2-[2-[2-[4-[[4-[(6-chloro-2-methylindazol-5-yl)amino]-2,6-dioxo-3-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazin-1-yl]methyl]triazol-1-yl]ethoxy]ethoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide
• SMILES: Cn1cc2cc(Nc3nc(=O)n(Cc4cn(CCOCCOCC(=O)Nc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)nn4)c(=O)n3Cc3cc(F)c(F)cc3F)c(Cl)cc2n1
• InChI: InChI=1S/C40H36ClF3N12O8/c1-52-15-22-12-32(26(41)13-31(22)50-52)46-38-48-39(61)56(40(62)55(38)16-21-11-28(43)29(44)14-27(21)42)18-23-17-53(51-49-23)7-8-63-9-10-64-20-35(58)45-30-4-2-3-24-25(30)19-54(37(24)60)33-5-6-34(57)47-36(33)59/h2-4,11-15,17,33H,5-10,16,18-20H2,1H3,(H,45,58)(H,46,48,61)(H,47,57,59)
• InChIKey: CODYLCJTGULANU-UHFFFAOYSA-N
• XLogP: 2.23
• TPSA: 231.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	905.25
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[4-[[4-[(6-chloro-2-methylindazol-5-yl)amino]-2,6-dioxo-3-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazin-1-yl]methyl]triazol-1-yl]ethoxy]ethoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide?

The IUPAC name of 2-[2-[2-[4-[[4-[(6-chloro-2-methylindazol-5-yl)amino]-2,6-dioxo-3-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazin-1-yl]methyl]triazol-1-yl]ethoxy]ethoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide (CID 166498736) is 2-[2-[2-[4-[[4-[(6-chloro-2-methylindazol-5-yl)amino]-2,6-dioxo-3-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazin-1-yl]methyl]triazol-1-yl]ethoxy]ethoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide.

What is the SMILES notation for 2-[2-[2-[4-[[4-[(6-chloro-2-methylindazol-5-yl)amino]-2,6-dioxo-3-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazin-1-yl]methyl]triazol-1-yl]ethoxy]ethoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide?

The canonical SMILES for 2-[2-[2-[4-[[4-[(6-chloro-2-methylindazol-5-yl)amino]-2,6-dioxo-3-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazin-1-yl]methyl]triazol-1-yl]ethoxy]ethoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide is Cn1cc2cc(Nc3nc(=O)n(Cc4cn(CCOCCOCC(=O)Nc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)nn4)c(=O)n3Cc3cc(F)c(F)cc3F)c(Cl)cc2n1.

What is the InChIKey of 2-[2-[2-[4-[[4-[(6-chloro-2-methylindazol-5-yl)amino]-2,6-dioxo-3-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazin-1-yl]methyl]triazol-1-yl]ethoxy]ethoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide?

The InChIKey is CODYLCJTGULANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36ClF3N12O8/c1-52-15-22-12-32(26(41)13-31(22)50-52)46-38-48-39(61)56(40(62)55(38)16-21-11-28(43)29(44)14-27(21)42)18-23-17-53(51-49-23)7-8-63-9-10-64-20-35(58)45-30-4-2-3-24-25(30)19-54(37(24)60)33-5-6-34(57)47-36(33)59/h2-4,11-15,17,33H,5-10,16,18-20H2,1H3,(H,45,58)(H,46,48,61)(H,47,57,59).

What are the key properties of 2-[2-[2-[4-[[4-[(6-chloro-2-methylindazol-5-yl)amino]-2,6-dioxo-3-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazin-1-yl]methyl]triazol-1-yl]ethoxy]ethoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide?

2-[2-[2-[4-[[4-[(6-chloro-2-methylindazol-5-yl)amino]-2,6-dioxo-3-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazin-1-yl]methyl]triazol-1-yl]ethoxy]ethoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide has a molecular weight of 905.25 g/mol, XLogP of 2.23, 16 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[4-[[4-[(6-chloro-2-methylindazol-5-yl)amino]-2,6-dioxo-3-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazin-1-yl]methyl]triazol-1-yl]ethoxy]ethoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide is sourced from PubChem (CID 166498736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).