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

C38H30ClF3N12O7 — CID 166611733

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)-1,3-dioxoisoindol-4-yl]butanamide
SMILESCn1cc2cc(Nc3nc(=O)n(Cc4cn(CCCC(=O)Nc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)nn4)c(=O)n3Cc3cc(F)c(F)cc3F)c(Cl)cc2n1
InChIInChI=1S/C38H30ClF3N12O7/c1-50-14-19-11-28(22(39)12-27(19)48-50)44-36-46-37(60)53(38(61)52(36)15-18-10-24(41)25(42)13-23(18)40)17-20-16-51(49-47-20)9-3-6-30(55)43-26-5-2-4-21-32(26)35(59)54(34(21)58)29-7-8-31(56)45-33(29)57/h2,4-5,10-14,16,29H,3,6-9,15,17H2,1H3,(H,43,55)(H,44,46,60)(H,45,56,57)
InChIKeyOKSDXABBDHCBNZ-UHFFFAOYSA-N
MW859.18 g/mol
LogP2.61
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)-1,3-dioxoisoindol-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)-1,3-dioxoisoindol-4-yl]butanamide (PubChem CID 166611733) has the molecular formula C38H30ClF3N12O7 and a molecular weight of 859.18 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)-1,3-dioxoisoindol-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)-1,3-dioxoisoindol-4-yl]butanamide
PubChem CID166611733
Molecular FormulaC38H30ClF3N12O7
Molecular Weight859.18 g/mol
Exact Mass858.20
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)-1,3-dioxoisoindol-4-yl]butanamide
SMILESCn1cc2cc(Nc3nc(=O)n(Cc4cn(CCCC(=O)Nc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)nn4)c(=O)n3Cc3cc(F)c(F)cc3F)c(Cl)cc2n1
InChIInChI=1S/C38H30ClF3N12O7/c1-50-14-19-11-28(22(39)12-27(19)48-50)44-36-46-37(60)53(38(61)52(36)15-18-10-24(41)25(42)13-23(18)40)17-20-16-51(49-47-20)9-3-6-30(55)43-26-5-2-4-21-32(26)35(59)54(34(21)58)29-7-8-31(56)45-33(29)57/h2,4-5,10-14,16,29H,3,6-9,15,17H2,1H3,(H,43,55)(H,44,46,60)(H,45,56,57)
InChIKeyOKSDXABBDHCBNZ-UHFFFAOYSA-N
XLogP2.61
TPSA230.10 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.18
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

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)-1,3-dioxoisoindol-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)-1,3-dioxoisoindol-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)-1,3-dioxoisoindol-4-yl]butanamide (CID 166611733) 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)-1,3-dioxoisoindol-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)-1,3-dioxoisoindol-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)-1,3-dioxoisoindol-4-yl]butanamide is Cn1cc2cc(Nc3nc(=O)n(Cc4cn(CCCC(=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 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)-1,3-dioxoisoindol-4-yl]butanamide?
The InChIKey is OKSDXABBDHCBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30ClF3N12O7/c1-50-14-19-11-28(22(39)12-27(19)48-50)44-36-46-37(60)53(38(61)52(36)15-18-10-24(41)25(42)13-23(18)40)17-20-16-51(49-47-20)9-3-6-30(55)43-26-5-2-4-21-32(26)35(59)54(34(21)58)29-7-8-31(56)45-33(29)57/h2,4-5,10-14,16,29H,3,6-9,15,17H2,1H3,(H,43,55)(H,44,46,60)(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)-1,3-dioxoisoindol-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)-1,3-dioxoisoindol-4-yl]butanamide has a molecular weight of 859.18 g/mol, XLogP of 2.61, 12 rotatable bonds, 3 hydrogen bond donors, and 16 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)-1,3-dioxoisoindol-4-yl]butanamide is sourced from PubChem (CID 166611733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).