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)-1,3-dioxoisoindol-4-yl]octanamide

C42H38ClF3N12O7 — CID 166611737

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)-1,3-dioxoisoindol-4-yl]octanamide
SMILESCn1cc2cc(Nc3nc(=O)n(Cc4cn(CCCCCCCC(=O)Nc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)nn4)c(=O)n3Cc3cc(F)c(F)cc3F)c(Cl)cc2n1
InChIInChI=1S/C42H38ClF3N12O7/c1-54-18-23-15-32(26(43)16-31(23)52-54)48-40-50-41(64)57(42(65)56(40)19-22-14-28(45)29(46)17-27(22)44)21-24-20-55(53-51-24)13-6-4-2-3-5-10-34(59)47-30-9-7-8-25-36(30)39(63)58(38(25)62)33-11-12-35(60)49-37(33)61/h7-9,14-18,20,33H,2-6,10-13,19,21H2,1H3,(H,47,59)(H,48,50,64)(H,49,60,61)
InChIKeyVQGOMFQTGAWXAM-UHFFFAOYSA-N
MW915.29 g/mol
LogP4.17
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)-1,3-dioxoisoindol-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)-1,3-dioxoisoindol-4-yl]octanamide (PubChem CID 166611737) has the molecular formula C42H38ClF3N12O7 and a molecular weight of 915.29 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)-1,3-dioxoisoindol-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)-1,3-dioxoisoindol-4-yl]octanamide
PubChem CID166611737
Molecular FormulaC42H38ClF3N12O7
Molecular Weight915.29 g/mol
Exact Mass914.26
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)-1,3-dioxoisoindol-4-yl]octanamide
SMILESCn1cc2cc(Nc3nc(=O)n(Cc4cn(CCCCCCCC(=O)Nc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)nn4)c(=O)n3Cc3cc(F)c(F)cc3F)c(Cl)cc2n1
InChIInChI=1S/C42H38ClF3N12O7/c1-54-18-23-15-32(26(43)16-31(23)52-54)48-40-50-41(64)57(42(65)56(40)19-22-14-28(45)29(46)17-27(22)44)21-24-20-55(53-51-24)13-6-4-2-3-5-10-34(59)47-30-9-7-8-25-36(30)39(63)58(38(25)62)33-11-12-35(60)49-37(33)61/h7-9,14-18,20,33H,2-6,10-13,19,21H2,1H3,(H,47,59)(H,48,50,64)(H,49,60,61)
InChIKeyVQGOMFQTGAWXAM-UHFFFAOYSA-N
XLogP4.17
TPSA230.10 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.29
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

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)-1,3-dioxoisoindol-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)-1,3-dioxoisoindol-4-yl]octanamide (CID 166611737) 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)-1,3-dioxoisoindol-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)-1,3-dioxoisoindol-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)-1,3-dioxoisoindol-4-yl]octanamide is Cn1cc2cc(Nc3nc(=O)n(Cc4cn(CCCCCCCC(=O)Nc5cccc6c5C(=O)N(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)-1,3-dioxoisoindol-4-yl]octanamide?
The InChIKey is VQGOMFQTGAWXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38ClF3N12O7/c1-54-18-23-15-32(26(43)16-31(23)52-54)48-40-50-41(64)57(42(65)56(40)19-22-14-28(45)29(46)17-27(22)44)21-24-20-55(53-51-24)13-6-4-2-3-5-10-34(59)47-30-9-7-8-25-36(30)39(63)58(38(25)62)33-11-12-35(60)49-37(33)61/h7-9,14-18,20,33H,2-6,10-13,19,21H2,1H3,(H,47,59)(H,48,50,64)(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)-1,3-dioxoisoindol-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)-1,3-dioxoisoindol-4-yl]octanamide has a molecular weight of 915.29 g/mol, XLogP of 4.17, 16 rotatable bonds, 3 hydrogen bond donors, and 16 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)-1,3-dioxoisoindol-4-yl]octanamide is sourced from PubChem (CID 166611737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).