4-[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]butanamide

C38H32ClF3N12O6 — CID 166611725

IUPAC4-[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]butanamide
SMILESCn1cc2cc(Nc3nc(=O)n(Cc4cn(CCCC(=O)Nc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)nn4)c(=O)n3Cc3cc(F)c(F)cc3F)c(Cl)cc2n1
InChIInChI=1S/C38H32ClF3N12O6/c1-50-14-20-11-30(24(39)12-29(20)48-50)44-36-46-37(59)54(38(60)53(36)15-19-10-26(41)27(42)13-25(19)40)17-21-16-51(49-47-21)9-3-6-32(55)43-28-5-2-4-22-23(28)18-52(35(22)58)31-7-8-33(56)45-34(31)57/h2,4-5,10-14,16,31H,3,6-9,15,17-18H2,1H3,(H,43,55)(H,44,46,59)(H,45,56,57)
InChIKeyNWNNEVDLEJCSFF-UHFFFAOYSA-N
MW845.20 g/mol
LogP2.97
Rot. Bonds12

About 4-[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]butanamide

4-[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]butanamide (PubChem CID 166611725) has the molecular formula C38H32ClF3N12O6 and a molecular weight of 845.20 g/mol. Its IUPAC name is 4-[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]butanamide.

Molecular Properties

Compound Name4-[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]butanamide
PubChem CID166611725
Molecular FormulaC38H32ClF3N12O6
Molecular Weight845.20 g/mol
Exact Mass844.22
IUPAC Name4-[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]butanamide
SMILESCn1cc2cc(Nc3nc(=O)n(Cc4cn(CCCC(=O)Nc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)nn4)c(=O)n3Cc3cc(F)c(F)cc3F)c(Cl)cc2n1
InChIInChI=1S/C38H32ClF3N12O6/c1-50-14-20-11-30(24(39)12-29(20)48-50)44-36-46-37(59)54(38(60)53(36)15-19-10-26(41)27(42)13-25(19)40)17-21-16-51(49-47-21)9-3-6-32(55)43-28-5-2-4-22-23(28)18-52(35(22)58)31-7-8-33(56)45-34(31)57/h2,4-5,10-14,16,31H,3,6-9,15,17-18H2,1H3,(H,43,55)(H,44,46,59)(H,45,56,57)
InChIKeyNWNNEVDLEJCSFF-UHFFFAOYSA-N
XLogP2.97
TPSA213.03 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.20
LogP ≤ 52.97
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 4-[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]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[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]butanamide?
The IUPAC name of 4-[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]butanamide (CID 166611725) is 4-[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]butanamide.
What is the SMILES notation for 4-[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]butanamide?
The canonical SMILES for 4-[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]butanamide is Cn1cc2cc(Nc3nc(=O)n(Cc4cn(CCCC(=O)Nc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)nn4)c(=O)n3Cc3cc(F)c(F)cc3F)c(Cl)cc2n1.
What is the InChIKey of 4-[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]butanamide?
The InChIKey is NWNNEVDLEJCSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32ClF3N12O6/c1-50-14-20-11-30(24(39)12-29(20)48-50)44-36-46-37(59)54(38(60)53(36)15-19-10-26(41)27(42)13-25(19)40)17-21-16-51(49-47-21)9-3-6-32(55)43-28-5-2-4-22-23(28)18-52(35(22)58)31-7-8-33(56)45-34(31)57/h2,4-5,10-14,16,31H,3,6-9,15,17-18H2,1H3,(H,43,55)(H,44,46,59)(H,45,56,57).
What are the key properties of 4-[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]butanamide?
4-[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]butanamide has a molecular weight of 845.20 g/mol, XLogP of 2.97, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[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]butanamide is sourced from PubChem (CID 166611725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).