2-[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]ethoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]acetamide

C42H40ClF3N12O9 — CID 177375249

About 2-[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]ethoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]acetamide

2-[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]ethoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]acetamide (PubChem CID 177375249) has the molecular formula C42H40ClF3N12O9 and a molecular weight of 949.30 g/mol. Its IUPAC name is 2-[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]ethoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]acetamide.

Molecular Properties

• Compound Name: 2-[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]ethoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]acetamide
• PubChem CID: 177375249
• Molecular Formula: C42H40ClF3N12O9
• Molecular Weight: 949.30 g/mol
• Exact Mass: 948.27
• IUPAC Name: 2-[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]ethoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]acetamide
• SMILES: Cn1cc2cc(Nc3nc(=O)n(Cc4cn(CCOCCOCCOCC(=O)Nc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6)nn4)c(=O)n3Cc3cc(F)c(F)cc3F)c(Cl)cc2n1
• InChI: InChI=1S/C42H40ClF3N12O9/c1-54-17-25-14-33(27(43)15-32(25)52-54)48-40-50-41(63)58(42(64)57(40)19-24-13-29(45)30(46)16-28(24)44)21-26-20-55(53-51-26)7-8-65-9-10-66-11-12-67-22-36(60)47-31-4-2-3-23-18-56(39(62)37(23)31)34-5-6-35(59)49-38(34)61/h2-4,13-17,20,34H,5-12,18-19,21-22H2,1H3,(H,47,60)(H,48,50,63)(H,49,59,61)
• InChIKey: OGYQJSJBWFPBNJ-UHFFFAOYSA-N
• XLogP: 2.24
• TPSA: 240.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	949.30
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

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-[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]ethoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]acetamide?

The IUPAC name of 2-[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]ethoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]acetamide (CID 177375249) is 2-[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]ethoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]acetamide.

What is the SMILES notation for 2-[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]ethoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]acetamide?

The canonical SMILES for 2-[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]ethoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]acetamide is Cn1cc2cc(Nc3nc(=O)n(Cc4cn(CCOCCOCCOCC(=O)Nc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6)nn4)c(=O)n3Cc3cc(F)c(F)cc3F)c(Cl)cc2n1.

What is the InChIKey of 2-[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]ethoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]acetamide?

The InChIKey is OGYQJSJBWFPBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40ClF3N12O9/c1-54-17-25-14-33(27(43)15-32(25)52-54)48-40-50-41(63)58(42(64)57(40)19-24-13-29(45)30(46)16-28(24)44)21-26-20-55(53-51-26)7-8-65-9-10-66-11-12-67-22-36(60)47-31-4-2-3-23-18-56(39(62)37(23)31)34-5-6-35(59)49-38(34)61/h2-4,13-17,20,34H,5-12,18-19,21-22H2,1H3,(H,47,60)(H,48,50,63)(H,49,59,61).

What are the key properties of 2-[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]ethoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]acetamide?

2-[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]ethoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]acetamide has a molecular weight of 949.30 g/mol, XLogP of 2.24, 19 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[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]ethoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]acetamide is sourced from PubChem (CID 177375249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).