5-[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]pentanamide

C39H34ClF3N12O6 — CID 166611726

IUPAC5-[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]pentanamide
SMILESCn1cc2cc(Nc3nc(=O)n(Cc4cn(CCCCC(=O)Nc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)nn4)c(=O)n3Cc3cc(F)c(F)cc3F)c(Cl)cc2n1
InChIInChI=1S/C39H34ClF3N12O6/c1-51-15-21-12-31(25(40)13-30(21)49-51)45-37-47-38(60)55(39(61)54(37)16-20-11-27(42)28(43)14-26(20)41)18-22-17-52(50-48-22)10-3-2-7-33(56)44-29-6-4-5-23-24(29)19-53(36(23)59)32-8-9-34(57)46-35(32)58/h4-6,11-15,17,32H,2-3,7-10,16,18-19H2,1H3,(H,44,56)(H,45,47,60)(H,46,57,58)
InChIKeyCWUPDJLGXADJGH-UHFFFAOYSA-N
MW859.23 g/mol
LogP3.36
Rot. Bonds13

About 5-[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]pentanamide

5-[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]pentanamide (PubChem CID 166611726) has the molecular formula C39H34ClF3N12O6 and a molecular weight of 859.23 g/mol. Its IUPAC name is 5-[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]pentanamide.

Molecular Properties

Compound Name5-[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]pentanamide
PubChem CID166611726
Molecular FormulaC39H34ClF3N12O6
Molecular Weight859.23 g/mol
Exact Mass858.24
IUPAC Name5-[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]pentanamide
SMILESCn1cc2cc(Nc3nc(=O)n(Cc4cn(CCCCC(=O)Nc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)nn4)c(=O)n3Cc3cc(F)c(F)cc3F)c(Cl)cc2n1
InChIInChI=1S/C39H34ClF3N12O6/c1-51-15-21-12-31(25(40)13-30(21)49-51)45-37-47-38(60)55(39(61)54(37)16-20-11-27(42)28(43)14-26(20)41)18-22-17-52(50-48-22)10-3-2-7-33(56)44-29-6-4-5-23-24(29)19-53(36(23)59)32-8-9-34(57)46-35(32)58/h4-6,11-15,17,32H,2-3,7-10,16,18-19H2,1H3,(H,44,56)(H,45,47,60)(H,46,57,58)
InChIKeyCWUPDJLGXADJGH-UHFFFAOYSA-N
XLogP3.36
TPSA213.03 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.23
LogP ≤ 53.36
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 5-[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]pentanamide?
The IUPAC name of 5-[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]pentanamide (CID 166611726) is 5-[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]pentanamide.
What is the SMILES notation for 5-[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]pentanamide?
The canonical SMILES for 5-[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]pentanamide is Cn1cc2cc(Nc3nc(=O)n(Cc4cn(CCCCC(=O)Nc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)nn4)c(=O)n3Cc3cc(F)c(F)cc3F)c(Cl)cc2n1.
What is the InChIKey of 5-[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]pentanamide?
The InChIKey is CWUPDJLGXADJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34ClF3N12O6/c1-51-15-21-12-31(25(40)13-30(21)49-51)45-37-47-38(60)55(39(61)54(37)16-20-11-27(42)28(43)14-26(20)41)18-22-17-52(50-48-22)10-3-2-7-33(56)44-29-6-4-5-23-24(29)19-53(36(23)59)32-8-9-34(57)46-35(32)58/h4-6,11-15,17,32H,2-3,7-10,16,18-19H2,1H3,(H,44,56)(H,45,47,60)(H,46,57,58).
What are the key properties of 5-[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]pentanamide?
5-[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]pentanamide has a molecular weight of 859.23 g/mol, XLogP of 3.36, 13 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[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]pentanamide is sourced from PubChem (CID 166611726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).