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

C39H32ClF3N12O7 — CID 166611734

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)-1,3-dioxoisoindol-4-yl]pentanamide
SMILESCn1cc2cc(Nc3nc(=O)n(Cc4cn(CCCCC(=O)Nc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)nn4)c(=O)n3Cc3cc(F)c(F)cc3F)c(Cl)cc2n1
InChIInChI=1S/C39H32ClF3N12O7/c1-51-15-20-12-29(23(40)13-28(20)49-51)45-37-47-38(61)54(39(62)53(37)16-19-11-25(42)26(43)14-24(19)41)18-21-17-52(50-48-21)10-3-2-7-31(56)44-27-6-4-5-22-33(27)36(60)55(35(22)59)30-8-9-32(57)46-34(30)58/h4-6,11-15,17,30H,2-3,7-10,16,18H2,1H3,(H,44,56)(H,45,47,61)(H,46,57,58)
InChIKeyZMVXPXROBBLOPO-UHFFFAOYSA-N
MW873.21 g/mol
LogP3.00
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)-1,3-dioxoisoindol-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)-1,3-dioxoisoindol-4-yl]pentanamide (PubChem CID 166611734) has the molecular formula C39H32ClF3N12O7 and a molecular weight of 873.21 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)-1,3-dioxoisoindol-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)-1,3-dioxoisoindol-4-yl]pentanamide
PubChem CID166611734
Molecular FormulaC39H32ClF3N12O7
Molecular Weight873.21 g/mol
Exact Mass872.22
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)-1,3-dioxoisoindol-4-yl]pentanamide
SMILESCn1cc2cc(Nc3nc(=O)n(Cc4cn(CCCCC(=O)Nc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)nn4)c(=O)n3Cc3cc(F)c(F)cc3F)c(Cl)cc2n1
InChIInChI=1S/C39H32ClF3N12O7/c1-51-15-20-12-29(23(40)13-28(20)49-51)45-37-47-38(61)54(39(62)53(37)16-19-11-25(42)26(43)14-24(19)41)18-21-17-52(50-48-21)10-3-2-7-31(56)44-27-6-4-5-22-33(27)36(60)55(35(22)59)30-8-9-32(57)46-34(30)58/h4-6,11-15,17,30H,2-3,7-10,16,18H2,1H3,(H,44,56)(H,45,47,61)(H,46,57,58)
InChIKeyZMVXPXROBBLOPO-UHFFFAOYSA-N
XLogP3.00
TPSA230.10 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.21
LogP ≤ 53.00
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 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)-1,3-dioxoisoindol-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)-1,3-dioxoisoindol-4-yl]pentanamide (CID 166611734) 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)-1,3-dioxoisoindol-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)-1,3-dioxoisoindol-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)-1,3-dioxoisoindol-4-yl]pentanamide is Cn1cc2cc(Nc3nc(=O)n(Cc4cn(CCCCC(=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 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)-1,3-dioxoisoindol-4-yl]pentanamide?
The InChIKey is ZMVXPXROBBLOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32ClF3N12O7/c1-51-15-20-12-29(23(40)13-28(20)49-51)45-37-47-38(61)54(39(62)53(37)16-19-11-25(42)26(43)14-24(19)41)18-21-17-52(50-48-21)10-3-2-7-31(56)44-27-6-4-5-22-33(27)36(60)55(35(22)59)30-8-9-32(57)46-34(30)58/h4-6,11-15,17,30H,2-3,7-10,16,18H2,1H3,(H,44,56)(H,45,47,61)(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)-1,3-dioxoisoindol-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)-1,3-dioxoisoindol-4-yl]pentanamide has a molecular weight of 873.21 g/mol, XLogP of 3.00, 13 rotatable bonds, 3 hydrogen bond donors, and 16 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)-1,3-dioxoisoindol-4-yl]pentanamide is sourced from PubChem (CID 166611734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).