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

C38H32ClF3N12O5 — CID 167250662

IUPAC6-[(6-chloro-2-methylindazol-5-yl)amino]-3-[[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]cyclobutyl]triazol-4-yl]methyl]-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione
SMILESCn1cc2cc(Nc3nc(=O)n(Cc4cn(C5CCC5Nc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)nn4)c(=O)n3Cc3cc(F)c(F)cc3F)c(Cl)cc2n1
InChIInChI=1S/C38H32ClF3N12O5/c1-50-13-19-10-30(23(39)11-29(19)48-50)44-36-46-37(58)53(38(59)52(36)14-18-9-25(41)26(42)12-24(18)40)15-20-16-54(49-47-20)31-6-5-28(31)43-27-4-2-3-21-22(27)17-51(35(21)57)32-7-8-33(55)45-34(32)56/h2-4,9-13,16,28,31-32,43H,5-8,14-15,17H2,1H3,(H,44,46,58)(H,45,55,56)
InChIKeyGWLMCMQLAPHTGH-UHFFFAOYSA-N
MW829.20 g/mol
LogP3.37
Rot. Bonds10

About 6-[(6-chloro-2-methylindazol-5-yl)amino]-3-[[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]cyclobutyl]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-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]cyclobutyl]triazol-4-yl]methyl]-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione (PubChem CID 167250662) has the molecular formula C38H32ClF3N12O5 and a molecular weight of 829.20 g/mol. Its IUPAC name is 6-[(6-chloro-2-methylindazol-5-yl)amino]-3-[[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]cyclobutyl]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-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]cyclobutyl]triazol-4-yl]methyl]-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione
PubChem CID167250662
Molecular FormulaC38H32ClF3N12O5
Molecular Weight829.20 g/mol
Exact Mass828.23
IUPAC Name6-[(6-chloro-2-methylindazol-5-yl)amino]-3-[[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]cyclobutyl]triazol-4-yl]methyl]-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione
SMILESCn1cc2cc(Nc3nc(=O)n(Cc4cn(C5CCC5Nc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)nn4)c(=O)n3Cc3cc(F)c(F)cc3F)c(Cl)cc2n1
InChIInChI=1S/C38H32ClF3N12O5/c1-50-13-19-10-30(23(39)11-29(19)48-50)44-36-46-37(58)53(38(59)52(36)14-18-9-25(41)26(42)12-24(18)40)15-20-16-54(49-47-20)31-6-5-28(31)43-27-4-2-3-21-22(27)17-51(35(21)57)32-7-8-33(55)45-34(32)56/h2-4,9-13,16,28,31-32,43H,5-8,14-15,17H2,1H3,(H,44,46,58)(H,45,55,56)
InChIKeyGWLMCMQLAPHTGH-UHFFFAOYSA-N
XLogP3.37
TPSA195.96 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.20
LogP ≤ 53.37
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-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]cyclobutyl]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-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]cyclobutyl]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-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]cyclobutyl]triazol-4-yl]methyl]-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione (CID 167250662) is 6-[(6-chloro-2-methylindazol-5-yl)amino]-3-[[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]cyclobutyl]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-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]cyclobutyl]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-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]cyclobutyl]triazol-4-yl]methyl]-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione is Cn1cc2cc(Nc3nc(=O)n(Cc4cn(C5CCC5Nc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)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-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]cyclobutyl]triazol-4-yl]methyl]-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione?
The InChIKey is GWLMCMQLAPHTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32ClF3N12O5/c1-50-13-19-10-30(23(39)11-29(19)48-50)44-36-46-37(58)53(38(59)52(36)14-18-9-25(41)26(42)12-24(18)40)15-20-16-54(49-47-20)31-6-5-28(31)43-27-4-2-3-21-22(27)17-51(35(21)57)32-7-8-33(55)45-34(32)56/h2-4,9-13,16,28,31-32,43H,5-8,14-15,17H2,1H3,(H,44,46,58)(H,45,55,56).
What are the key properties of 6-[(6-chloro-2-methylindazol-5-yl)amino]-3-[[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]cyclobutyl]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-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]cyclobutyl]triazol-4-yl]methyl]-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione has a molecular weight of 829.20 g/mol, XLogP of 3.37, 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-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]cyclobutyl]triazol-4-yl]methyl]-1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 167250662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).