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)-1-oxo-3H-isoindol-4-yl]acetamide

C42H40ClF3N12O9 — CID 166047900

IUPAC2-[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)-1-oxo-3H-isoindol-4-yl]acetamide
SMILESCn1cc2cc(Nc3nc(=O)n(Cc4cn(CCOCCOCCOCC(=O)Nc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)nn4)c(=O)n3Cc3cc(F)c(F)cc3F)c(Cl)cc2n1
InChIInChI=1S/C42H40ClF3N12O9/c1-54-17-24-14-34(28(43)15-33(24)52-54)48-40-50-41(63)58(42(64)57(40)18-23-13-30(45)31(46)16-29(23)44)20-25-19-55(53-51-25)7-8-65-9-10-66-11-12-67-22-37(60)47-32-4-2-3-26-27(32)21-56(39(26)62)35-5-6-36(59)49-38(35)61/h2-4,13-17,19,35H,5-12,18,20-22H2,1H3,(H,47,60)(H,48,50,63)(H,49,59,61)
InChIKeyLFQDWEVTMXASTR-UHFFFAOYSA-N
MW949.30 g/mol
LogP2.24
Rot. Bonds19

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)-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-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide (PubChem CID 166047900) 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)-1-oxo-3H-isoindol-4-yl]acetamide.

Molecular Properties

Compound Name2-[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)-1-oxo-3H-isoindol-4-yl]acetamide
PubChem CID166047900
Molecular FormulaC42H40ClF3N12O9
Molecular Weight949.30 g/mol
Exact Mass948.27
IUPAC Name2-[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)-1-oxo-3H-isoindol-4-yl]acetamide
SMILESCn1cc2cc(Nc3nc(=O)n(Cc4cn(CCOCCOCCOCC(=O)Nc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)nn4)c(=O)n3Cc3cc(F)c(F)cc3F)c(Cl)cc2n1
InChIInChI=1S/C42H40ClF3N12O9/c1-54-17-24-14-34(28(43)15-33(24)52-54)48-40-50-41(63)58(42(64)57(40)18-23-13-30(45)31(46)16-29(23)44)20-25-19-55(53-51-25)7-8-65-9-10-66-11-12-67-22-37(60)47-32-4-2-3-26-27(32)21-56(39(26)62)35-5-6-36(59)49-38(35)61/h2-4,13-17,19,35H,5-12,18,20-22H2,1H3,(H,47,60)(H,48,50,63)(H,49,59,61)
InChIKeyLFQDWEVTMXASTR-UHFFFAOYSA-N
XLogP2.24
TPSA240.72 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds19
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500949.30
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

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'}

Analyze 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)-1-oxo-3H-isoindol-4-yl]acetamide with MolForge

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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)-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-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide (CID 166047900) 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)-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-(2,6-dioxopiperidin-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-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide is Cn1cc2cc(Nc3nc(=O)n(Cc4cn(CCOCCOCCOCC(=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-[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)-1-oxo-3H-isoindol-4-yl]acetamide?
The InChIKey is LFQDWEVTMXASTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40ClF3N12O9/c1-54-17-24-14-34(28(43)15-33(24)52-54)48-40-50-41(63)58(42(64)57(40)18-23-13-30(45)31(46)16-29(23)44)20-25-19-55(53-51-25)7-8-65-9-10-66-11-12-67-22-37(60)47-32-4-2-3-26-27(32)21-56(39(26)62)35-5-6-36(59)49-38(35)61/h2-4,13-17,19,35H,5-12,18,20-22H2,1H3,(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)-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-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-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)-1-oxo-3H-isoindol-4-yl]acetamide is sourced from PubChem (CID 166047900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).