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

C42H40ClF3N12O6 — CID 166611730

IUPAC8-[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]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octanamide
SMILESCn1cc2cc(Nc3nc(=O)n(Cc4cn(CCCCCCCC(=O)Nc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)nn4)c(=O)n3Cc3cc(F)c(F)cc3F)c(Cl)cc2n1
InChIInChI=1S/C42H40ClF3N12O6/c1-54-18-24-15-34(28(43)16-33(24)52-54)48-40-50-41(63)58(42(64)57(40)19-23-14-30(45)31(46)17-29(23)44)21-25-20-55(53-51-25)13-6-4-2-3-5-10-36(59)47-32-9-7-8-26-27(32)22-56(39(26)62)35-11-12-37(60)49-38(35)61/h7-9,14-18,20,35H,2-6,10-13,19,21-22H2,1H3,(H,47,59)(H,48,50,63)(H,49,60,61)
InChIKeyXZNDWWBJRCRNLE-UHFFFAOYSA-N
MW901.31 g/mol
LogP4.53
Rot. Bonds16

About 8-[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]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octanamide

8-[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]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octanamide (PubChem CID 166611730) has the molecular formula C42H40ClF3N12O6 and a molecular weight of 901.31 g/mol. Its IUPAC name is 8-[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]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octanamide.

Molecular Properties

Compound Name8-[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]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octanamide
PubChem CID166611730
Molecular FormulaC42H40ClF3N12O6
Molecular Weight901.31 g/mol
Exact Mass900.28
IUPAC Name8-[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]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octanamide
SMILESCn1cc2cc(Nc3nc(=O)n(Cc4cn(CCCCCCCC(=O)Nc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)nn4)c(=O)n3Cc3cc(F)c(F)cc3F)c(Cl)cc2n1
InChIInChI=1S/C42H40ClF3N12O6/c1-54-18-24-15-34(28(43)16-33(24)52-54)48-40-50-41(63)58(42(64)57(40)19-23-14-30(45)31(46)17-29(23)44)21-25-20-55(53-51-25)13-6-4-2-3-5-10-36(59)47-32-9-7-8-26-27(32)22-56(39(26)62)35-11-12-37(60)49-38(35)61/h7-9,14-18,20,35H,2-6,10-13,19,21-22H2,1H3,(H,47,59)(H,48,50,63)(H,49,60,61)
InChIKeyXZNDWWBJRCRNLE-UHFFFAOYSA-N
XLogP4.53
TPSA213.03 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500901.31
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

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'}

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Frequently Asked Questions

What is the IUPAC name of 8-[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]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octanamide?
The IUPAC name of 8-[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]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octanamide (CID 166611730) is 8-[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]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octanamide.
What is the SMILES notation for 8-[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]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octanamide?
The canonical SMILES for 8-[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]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octanamide is Cn1cc2cc(Nc3nc(=O)n(Cc4cn(CCCCCCCC(=O)Nc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)nn4)c(=O)n3Cc3cc(F)c(F)cc3F)c(Cl)cc2n1.
What is the InChIKey of 8-[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]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octanamide?
The InChIKey is XZNDWWBJRCRNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40ClF3N12O6/c1-54-18-24-15-34(28(43)16-33(24)52-54)48-40-50-41(63)58(42(64)57(40)19-23-14-30(45)31(46)17-29(23)44)21-25-20-55(53-51-25)13-6-4-2-3-5-10-36(59)47-32-9-7-8-26-27(32)22-56(39(26)62)35-11-12-37(60)49-38(35)61/h7-9,14-18,20,35H,2-6,10-13,19,21-22H2,1H3,(H,47,59)(H,48,50,63)(H,49,60,61).
What are the key properties of 8-[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]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octanamide?
8-[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]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octanamide has a molecular weight of 901.31 g/mol, XLogP of 4.53, 16 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[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]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octanamide is sourced from PubChem (CID 166611730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).