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-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide

C43H42ClF3N12O8 — CID 167601816

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-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-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-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide (PubChem CID 167601816) has the molecular formula C43H42ClF3N12O8 and a molecular weight of 947.33 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-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-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-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide
• PubChem CID: 167601816
• Molecular Formula: C43H42ClF3N12O8
• Molecular Weight: 947.33 g/mol
• Exact Mass: 946.29
• 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-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide
• SMILES: C=C1CCC(N2Cc3c(NC(=O)COCCOCCOCCn4cc(Cn5c(=O)nc(Nc6cc7cn(C)nc7cc6Cl)n(Cc6cc(F)c(F)cc6F)c5=O)nn4)cccc3C2=O)C(=O)N1
• InChI: InChI=1S/C43H42ClF3N12O8/c1-24-6-7-37(39(61)48-24)57-22-29-28(40(57)62)4-3-5-34(29)49-38(60)23-67-13-12-66-11-10-65-9-8-56-20-27(52-54-56)21-59-42(63)51-41(50-36-15-26-18-55(2)53-35(26)16-30(36)44)58(43(59)64)19-25-14-32(46)33(47)17-31(25)45/h3-5,14-18,20,37H,1,6-13,19,21-23H2,2H3,(H,48,61)(H,49,60)(H,50,51,63)
• InChIKey: SYKDQSTVBPXIHR-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 223.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	947.33
LogP ≤ 5	3.23
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'}

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-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-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-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide (CID 167601816) 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-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-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-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-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-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide is C=C1CCC(N2Cc3c(NC(=O)COCCOCCOCCn4cc(Cn5c(=O)nc(Nc6cc7cn(C)nc7cc6Cl)n(Cc6cc(F)c(F)cc6F)c5=O)nn4)cccc3C2=O)C(=O)N1.

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-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide?

The InChIKey is SYKDQSTVBPXIHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H42ClF3N12O8/c1-24-6-7-37(39(61)48-24)57-22-29-28(40(57)62)4-3-5-34(29)49-38(60)23-67-13-12-66-11-10-65-9-8-56-20-27(52-54-56)21-59-42(63)51-41(50-36-15-26-18-55(2)53-35(26)16-30(36)44)58(43(59)64)19-25-14-32(46)33(47)17-31(25)45/h3-5,14-18,20,37H,1,6-13,19,21-23H2,2H3,(H,48,61)(H,49,60)(H,50,51,63).

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-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-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-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide has a molecular weight of 947.33 g/mol, XLogP of 3.23, 19 rotatable bonds, 3 hydrogen bond donors, and 17 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-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide is sourced from PubChem (CID 167601816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).