3-[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]propanamide

C37H30ClF3N12O6 — CID 166498738

IUPAC3-[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]propanamide
SMILESCn1cc2cc(Nc3nc(=O)n(Cc4cn(CCC(=O)Nc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)nn4)c(=O)n3Cc3cc(F)c(F)cc3F)c(Cl)cc2n1
InChIInChI=1S/C37H30ClF3N12O6/c1-49-13-19-10-29(23(38)11-28(19)47-49)43-35-45-36(58)53(37(59)52(35)14-18-9-25(40)26(41)12-24(18)39)16-20-15-50(48-46-20)8-7-32(55)42-27-4-2-3-21-22(27)17-51(34(21)57)30-5-6-31(54)44-33(30)56/h2-4,9-13,15,30H,5-8,14,16-17H2,1H3,(H,42,55)(H,43,45,58)(H,44,54,56)
InChIKeyVPNLMUBCYRLGOX-UHFFFAOYSA-N
MW831.17 g/mol
LogP2.58
Rot. Bonds11

About 3-[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]propanamide

3-[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]propanamide (PubChem CID 166498738) has the molecular formula C37H30ClF3N12O6 and a molecular weight of 831.17 g/mol. Its IUPAC name is 3-[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]propanamide.

Molecular Properties

Compound Name3-[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]propanamide
PubChem CID166498738
Molecular FormulaC37H30ClF3N12O6
Molecular Weight831.17 g/mol
Exact Mass830.21
IUPAC Name3-[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]propanamide
SMILESCn1cc2cc(Nc3nc(=O)n(Cc4cn(CCC(=O)Nc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)nn4)c(=O)n3Cc3cc(F)c(F)cc3F)c(Cl)cc2n1
InChIInChI=1S/C37H30ClF3N12O6/c1-49-13-19-10-29(23(38)11-28(19)47-49)43-35-45-36(58)53(37(59)52(35)14-18-9-25(40)26(41)12-24(18)39)16-20-15-50(48-46-20)8-7-32(55)42-27-4-2-3-21-22(27)17-51(34(21)57)30-5-6-31(54)44-33(30)56/h2-4,9-13,15,30H,5-8,14,16-17H2,1H3,(H,42,55)(H,43,45,58)(H,44,54,56)
InChIKeyVPNLMUBCYRLGOX-UHFFFAOYSA-N
XLogP2.58
TPSA213.03 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.17
LogP ≤ 52.58
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 3-[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]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[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]propanamide?
The IUPAC name of 3-[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]propanamide (CID 166498738) is 3-[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]propanamide.
What is the SMILES notation for 3-[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]propanamide?
The canonical SMILES for 3-[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]propanamide is Cn1cc2cc(Nc3nc(=O)n(Cc4cn(CCC(=O)Nc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)nn4)c(=O)n3Cc3cc(F)c(F)cc3F)c(Cl)cc2n1.
What is the InChIKey of 3-[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]propanamide?
The InChIKey is VPNLMUBCYRLGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30ClF3N12O6/c1-49-13-19-10-29(23(38)11-28(19)47-49)43-35-45-36(58)53(37(59)52(35)14-18-9-25(40)26(41)12-24(18)39)16-20-15-50(48-46-20)8-7-32(55)42-27-4-2-3-21-22(27)17-51(34(21)57)30-5-6-31(54)44-33(30)56/h2-4,9-13,15,30H,5-8,14,16-17H2,1H3,(H,42,55)(H,43,45,58)(H,44,54,56).
What are the key properties of 3-[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]propanamide?
3-[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]propanamide has a molecular weight of 831.17 g/mol, XLogP of 2.58, 11 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[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]propanamide is sourced from PubChem (CID 166498738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).