6-[(6-chloro-2-methylindazol-5-yl)amino]-3-[[1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]cyclooctyl]triazol-4-yl]methyl]-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione

C42H40ClF3N12O5 — CID 167250661

IUPAC6-[(6-chloro-2-methylindazol-5-yl)amino]-3-[[1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]cyclooctyl]triazol-4-yl]methyl]-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione
SMILESCn1cc2cc(Nc3nc(=O)n(Cc4cn(C5CCCCC(Nc6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)CC5)nn4)c(=O)n3Cc3cc(F)c(F)cc3F)c(Cl)cc2n1
InChIInChI=1S/C42H40ClF3N12O5/c1-54-17-23-14-35(29(43)15-34(23)52-54)48-40-50-41(62)57(42(63)56(40)18-22-13-31(45)32(46)16-30(22)44)19-25-20-58(53-51-25)26-6-3-2-5-24(9-10-26)47-33-8-4-7-27-28(33)21-55(39(27)61)36-11-12-37(59)49-38(36)60/h4,7-8,13-17,20,24,26,36,47H,2-3,5-6,9-12,18-19,21H2,1H3,(H,48,50,62)(H,49,59,60)
InChIKeyLOSNOWGBVNPNBM-UHFFFAOYSA-N
MW885.31 g/mol
LogP4.93
Rot. Bonds10

About 6-[(6-chloro-2-methylindazol-5-yl)amino]-3-[[1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]cyclooctyl]triazol-4-yl]methyl]-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione

6-[(6-chloro-2-methylindazol-5-yl)amino]-3-[[1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]cyclooctyl]triazol-4-yl]methyl]-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione (PubChem CID 167250661) has the molecular formula C42H40ClF3N12O5 and a molecular weight of 885.31 g/mol. Its IUPAC name is 6-[(6-chloro-2-methylindazol-5-yl)amino]-3-[[1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]cyclooctyl]triazol-4-yl]methyl]-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione.

Molecular Properties

Compound Name6-[(6-chloro-2-methylindazol-5-yl)amino]-3-[[1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]cyclooctyl]triazol-4-yl]methyl]-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione
PubChem CID167250661
Molecular FormulaC42H40ClF3N12O5
Molecular Weight885.31 g/mol
Exact Mass884.29
IUPAC Name6-[(6-chloro-2-methylindazol-5-yl)amino]-3-[[1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]cyclooctyl]triazol-4-yl]methyl]-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione
SMILESCn1cc2cc(Nc3nc(=O)n(Cc4cn(C5CCCCC(Nc6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)CC5)nn4)c(=O)n3Cc3cc(F)c(F)cc3F)c(Cl)cc2n1
InChIInChI=1S/C42H40ClF3N12O5/c1-54-17-23-14-35(29(43)15-34(23)52-54)48-40-50-41(62)57(42(63)56(40)18-22-13-31(45)32(46)16-30(22)44)19-25-20-58(53-51-25)26-6-3-2-5-24(9-10-26)47-33-8-4-7-27-28(33)21-55(39(27)61)36-11-12-37(59)49-38(36)60/h4,7-8,13-17,20,24,26,36,47H,2-3,5-6,9-12,18-19,21H2,1H3,(H,48,50,62)(H,49,59,60)
InChIKeyLOSNOWGBVNPNBM-UHFFFAOYSA-N
XLogP4.93
TPSA195.96 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.31
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 6-[(6-chloro-2-methylindazol-5-yl)amino]-3-[[1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]cyclooctyl]triazol-4-yl]methyl]-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(6-chloro-2-methylindazol-5-yl)amino]-3-[[1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]cyclooctyl]triazol-4-yl]methyl]-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione?
The IUPAC name of 6-[(6-chloro-2-methylindazol-5-yl)amino]-3-[[1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]cyclooctyl]triazol-4-yl]methyl]-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione (CID 167250661) is 6-[(6-chloro-2-methylindazol-5-yl)amino]-3-[[1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]cyclooctyl]triazol-4-yl]methyl]-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione.
What is the SMILES notation for 6-[(6-chloro-2-methylindazol-5-yl)amino]-3-[[1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]cyclooctyl]triazol-4-yl]methyl]-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione?
The canonical SMILES for 6-[(6-chloro-2-methylindazol-5-yl)amino]-3-[[1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]cyclooctyl]triazol-4-yl]methyl]-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione is Cn1cc2cc(Nc3nc(=O)n(Cc4cn(C5CCCCC(Nc6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)CC5)nn4)c(=O)n3Cc3cc(F)c(F)cc3F)c(Cl)cc2n1.
What is the InChIKey of 6-[(6-chloro-2-methylindazol-5-yl)amino]-3-[[1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]cyclooctyl]triazol-4-yl]methyl]-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione?
The InChIKey is LOSNOWGBVNPNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40ClF3N12O5/c1-54-17-23-14-35(29(43)15-34(23)52-54)48-40-50-41(62)57(42(63)56(40)18-22-13-31(45)32(46)16-30(22)44)19-25-20-58(53-51-25)26-6-3-2-5-24(9-10-26)47-33-8-4-7-27-28(33)21-55(39(27)61)36-11-12-37(59)49-38(36)60/h4,7-8,13-17,20,24,26,36,47H,2-3,5-6,9-12,18-19,21H2,1H3,(H,48,50,62)(H,49,59,60).
What are the key properties of 6-[(6-chloro-2-methylindazol-5-yl)amino]-3-[[1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]cyclooctyl]triazol-4-yl]methyl]-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione?
6-[(6-chloro-2-methylindazol-5-yl)amino]-3-[[1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]cyclooctyl]triazol-4-yl]methyl]-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione has a molecular weight of 885.31 g/mol, XLogP of 4.93, 10 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-chloro-2-methylindazol-5-yl)amino]-3-[[1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]cyclooctyl]triazol-4-yl]methyl]-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 167250661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).