5-tert-butyl-N-[[4-[6-[4-[[4-[5-[(2,6-dioxopiperidin-3-yl)amino]pyrimidin-2-yl]piperidin-1-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide

C42H45N11O4 — CID 166116901

IUPAC5-tert-butyl-N-[[4-[6-[4-[[4-[5-[(2,6-dioxopiperidin-3-yl)amino]pyrimidin-2-yl]piperidin-1-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
SMILESCc1cc(-c2ncnn3cc(-c4ccc(CN5CCC(c6ncc(NC7CCC(=O)NC7=O)cn6)CC5)cc4)cc23)ccc1CNC(=O)c1noc(C(C)(C)C)n1
InChIInChI=1S/C42H45N11O4/c1-25-17-29(9-10-30(25)19-45-40(56)38-50-41(57-51-38)42(2,3)4)36-34-18-31(23-53(34)47-24-46-36)27-7-5-26(6-8-27)22-52-15-13-28(14-16-52)37-43-20-32(21-44-37)48-33-11-12-35(54)49-39(33)55/h5-10,17-18,20-21,23-24,28,33,48H,11-16,19,22H2,1-4H3,(H,45,56)(H,49,54,55)
InChIKeyAHWMXEQQTIZJKB-UHFFFAOYSA-N
MW767.90 g/mol
LogP5.37
Rot. Bonds10

About 5-tert-butyl-N-[[4-[6-[4-[[4-[5-[(2,6-dioxopiperidin-3-yl)amino]pyrimidin-2-yl]piperidin-1-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide

5-tert-butyl-N-[[4-[6-[4-[[4-[5-[(2,6-dioxopiperidin-3-yl)amino]pyrimidin-2-yl]piperidin-1-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide (PubChem CID 166116901) has the molecular formula C42H45N11O4 and a molecular weight of 767.90 g/mol. Its IUPAC name is 5-tert-butyl-N-[[4-[6-[4-[[4-[5-[(2,6-dioxopiperidin-3-yl)amino]pyrimidin-2-yl]piperidin-1-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[[4-[6-[4-[[4-[5-[(2,6-dioxopiperidin-3-yl)amino]pyrimidin-2-yl]piperidin-1-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
PubChem CID166116901
Molecular FormulaC42H45N11O4
Molecular Weight767.90 g/mol
Exact Mass767.37
IUPAC Name5-tert-butyl-N-[[4-[6-[4-[[4-[5-[(2,6-dioxopiperidin-3-yl)amino]pyrimidin-2-yl]piperidin-1-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
SMILESCc1cc(-c2ncnn3cc(-c4ccc(CN5CCC(c6ncc(NC7CCC(=O)NC7=O)cn6)CC5)cc4)cc23)ccc1CNC(=O)c1noc(C(C)(C)C)n1
InChIInChI=1S/C42H45N11O4/c1-25-17-29(9-10-30(25)19-45-40(56)38-50-41(57-51-38)42(2,3)4)36-34-18-31(23-53(34)47-24-46-36)27-7-5-26(6-8-27)22-52-15-13-28(14-16-52)37-43-20-32(21-44-37)48-33-11-12-35(54)49-39(33)55/h5-10,17-18,20-21,23-24,28,33,48H,11-16,19,22H2,1-4H3,(H,45,56)(H,49,54,55)
InChIKeyAHWMXEQQTIZJKB-UHFFFAOYSA-N
XLogP5.37
TPSA185.43 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500767.90
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 5-tert-butyl-N-[[4-[6-[4-[[4-[5-[(2,6-dioxopiperidin-3-yl)amino]pyrimidin-2-yl]piperidin-1-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[[4-[6-[4-[[4-[5-[(2,6-dioxopiperidin-3-yl)amino]pyrimidin-2-yl]piperidin-1-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-[[4-[6-[4-[[4-[5-[(2,6-dioxopiperidin-3-yl)amino]pyrimidin-2-yl]piperidin-1-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide (CID 166116901) is 5-tert-butyl-N-[[4-[6-[4-[[4-[5-[(2,6-dioxopiperidin-3-yl)amino]pyrimidin-2-yl]piperidin-1-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[[4-[6-[4-[[4-[5-[(2,6-dioxopiperidin-3-yl)amino]pyrimidin-2-yl]piperidin-1-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[[4-[6-[4-[[4-[5-[(2,6-dioxopiperidin-3-yl)amino]pyrimidin-2-yl]piperidin-1-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide is Cc1cc(-c2ncnn3cc(-c4ccc(CN5CCC(c6ncc(NC7CCC(=O)NC7=O)cn6)CC5)cc4)cc23)ccc1CNC(=O)c1noc(C(C)(C)C)n1.
What is the InChIKey of 5-tert-butyl-N-[[4-[6-[4-[[4-[5-[(2,6-dioxopiperidin-3-yl)amino]pyrimidin-2-yl]piperidin-1-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?
The InChIKey is AHWMXEQQTIZJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45N11O4/c1-25-17-29(9-10-30(25)19-45-40(56)38-50-41(57-51-38)42(2,3)4)36-34-18-31(23-53(34)47-24-46-36)27-7-5-26(6-8-27)22-52-15-13-28(14-16-52)37-43-20-32(21-44-37)48-33-11-12-35(54)49-39(33)55/h5-10,17-18,20-21,23-24,28,33,48H,11-16,19,22H2,1-4H3,(H,45,56)(H,49,54,55).
What are the key properties of 5-tert-butyl-N-[[4-[6-[4-[[4-[5-[(2,6-dioxopiperidin-3-yl)amino]pyrimidin-2-yl]piperidin-1-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?
5-tert-butyl-N-[[4-[6-[4-[[4-[5-[(2,6-dioxopiperidin-3-yl)amino]pyrimidin-2-yl]piperidin-1-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 767.90 g/mol, XLogP of 5.37, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[[4-[6-[4-[[4-[5-[(2,6-dioxopiperidin-3-yl)amino]pyrimidin-2-yl]piperidin-1-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 166116901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).