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

C41H38ClF3N12O5 — CID 167250983

IUPAC6-[(6-chloro-2-methylindazol-5-yl)amino]-3-[[1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]cycloheptyl]triazol-4-yl]methyl]-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione
SMILESCn1cc2cc(Nc3nc(=O)n(Cc4cn(C5CCCC(Nc6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)CC5)nn4)c(=O)n3Cc3cc(F)c(F)cc3F)c(Cl)cc2n1
InChIInChI=1S/C41H38ClF3N12O5/c1-53-16-22-13-34(28(42)14-33(22)51-53)47-39-49-40(61)56(41(62)55(39)17-21-12-30(44)31(45)15-29(21)43)18-24-19-57(52-50-24)25-5-2-4-23(8-9-25)46-32-7-3-6-26-27(32)20-54(38(26)60)35-10-11-36(58)48-37(35)59/h3,6-7,12-16,19,23,25,35,46H,2,4-5,8-11,17-18,20H2,1H3,(H,47,49,61)(H,48,58,59)
InChIKeyJEFPWHBMKFFBQU-UHFFFAOYSA-N
MW871.28 g/mol
LogP4.54
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]cycloheptyl]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]cycloheptyl]triazol-4-yl]methyl]-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione (PubChem CID 167250983) has the molecular formula C41H38ClF3N12O5 and a molecular weight of 871.28 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]cycloheptyl]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]cycloheptyl]triazol-4-yl]methyl]-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione
PubChem CID167250983
Molecular FormulaC41H38ClF3N12O5
Molecular Weight871.28 g/mol
Exact Mass870.27
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]cycloheptyl]triazol-4-yl]methyl]-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione
SMILESCn1cc2cc(Nc3nc(=O)n(Cc4cn(C5CCCC(Nc6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)CC5)nn4)c(=O)n3Cc3cc(F)c(F)cc3F)c(Cl)cc2n1
InChIInChI=1S/C41H38ClF3N12O5/c1-53-16-22-13-34(28(42)14-33(22)51-53)47-39-49-40(61)56(41(62)55(39)17-21-12-30(44)31(45)15-29(21)43)18-24-19-57(52-50-24)25-5-2-4-23(8-9-25)46-32-7-3-6-26-27(32)20-54(38(26)60)35-10-11-36(58)48-37(35)59/h3,6-7,12-16,19,23,25,35,46H,2,4-5,8-11,17-18,20H2,1H3,(H,47,49,61)(H,48,58,59)
InChIKeyJEFPWHBMKFFBQU-UHFFFAOYSA-N
XLogP4.54
TPSA195.96 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.28
LogP ≤ 54.54
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]cycloheptyl]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]cycloheptyl]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]cycloheptyl]triazol-4-yl]methyl]-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione (CID 167250983) 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]cycloheptyl]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]cycloheptyl]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]cycloheptyl]triazol-4-yl]methyl]-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione is Cn1cc2cc(Nc3nc(=O)n(Cc4cn(C5CCCC(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]cycloheptyl]triazol-4-yl]methyl]-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione?
The InChIKey is JEFPWHBMKFFBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38ClF3N12O5/c1-53-16-22-13-34(28(42)14-33(22)51-53)47-39-49-40(61)56(41(62)55(39)17-21-12-30(44)31(45)15-29(21)43)18-24-19-57(52-50-24)25-5-2-4-23(8-9-25)46-32-7-3-6-26-27(32)20-54(38(26)60)35-10-11-36(58)48-37(35)59/h3,6-7,12-16,19,23,25,35,46H,2,4-5,8-11,17-18,20H2,1H3,(H,47,49,61)(H,48,58,59).
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]cycloheptyl]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]cycloheptyl]triazol-4-yl]methyl]-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione has a molecular weight of 871.28 g/mol, XLogP of 4.54, 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]cycloheptyl]triazol-4-yl]methyl]-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 167250983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).