5-tert-butyl-N-[[4-[2-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]methyl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide

C44H47N9O4 — CID 166117250

IUPAC5-tert-butyl-N-[[4-[2-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]methyl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
SMILESCc1cc(-c2ccnc3cc(-c4ccc(CN5CCC(c6ccc(NC7CCC(=O)NC7=O)cc6)CC5)cc4)nn23)ccc1CNC(=O)c1noc(C(C)(C)C)n1
InChIInChI=1S/C44H47N9O4/c1-27-23-32(9-10-33(27)25-46-42(56)40-49-43(57-51-40)44(2,3)4)37-17-20-45-38-24-36(50-53(37)38)31-7-5-28(6-8-31)26-52-21-18-30(19-22-52)29-11-13-34(14-12-29)47-35-15-16-39(54)48-41(35)55/h5-14,17,20,23-24,30,35,47H,15-16,18-19,21-22,25-26H2,1-4H3,(H,46,56)(H,48,54,55)
InChIKeyPHNRSGWLFWNGPL-UHFFFAOYSA-N
MW765.92 g/mol
LogP6.58
Rot. Bonds10

About 5-tert-butyl-N-[[4-[2-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]methyl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide

5-tert-butyl-N-[[4-[2-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]methyl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide (PubChem CID 166117250) has the molecular formula C44H47N9O4 and a molecular weight of 765.92 g/mol. Its IUPAC name is 5-tert-butyl-N-[[4-[2-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]methyl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[[4-[2-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]methyl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
PubChem CID166117250
Molecular FormulaC44H47N9O4
Molecular Weight765.92 g/mol
Exact Mass765.38
IUPAC Name5-tert-butyl-N-[[4-[2-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]methyl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
SMILESCc1cc(-c2ccnc3cc(-c4ccc(CN5CCC(c6ccc(NC7CCC(=O)NC7=O)cc6)CC5)cc4)nn23)ccc1CNC(=O)c1noc(C(C)(C)C)n1
InChIInChI=1S/C44H47N9O4/c1-27-23-32(9-10-33(27)25-46-42(56)40-49-43(57-51-40)44(2,3)4)37-17-20-45-38-24-36(50-53(37)38)31-7-5-28(6-8-31)26-52-21-18-30(19-22-52)29-11-13-34(14-12-29)47-35-15-16-39(54)48-41(35)55/h5-14,17,20,23-24,30,35,47H,15-16,18-19,21-22,25-26H2,1-4H3,(H,46,56)(H,48,54,55)
InChIKeyPHNRSGWLFWNGPL-UHFFFAOYSA-N
XLogP6.58
TPSA159.65 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500765.92
LogP ≤ 56.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 5-tert-butyl-N-[[4-[2-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]methyl]phenyl]pyrazolo[1,5-a]pyrimidin-7-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-[2-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]methyl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-[[4-[2-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]methyl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide (CID 166117250) is 5-tert-butyl-N-[[4-[2-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]methyl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[[4-[2-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]methyl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[[4-[2-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]methyl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide is Cc1cc(-c2ccnc3cc(-c4ccc(CN5CCC(c6ccc(NC7CCC(=O)NC7=O)cc6)CC5)cc4)nn23)ccc1CNC(=O)c1noc(C(C)(C)C)n1.
What is the InChIKey of 5-tert-butyl-N-[[4-[2-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]methyl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?
The InChIKey is PHNRSGWLFWNGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H47N9O4/c1-27-23-32(9-10-33(27)25-46-42(56)40-49-43(57-51-40)44(2,3)4)37-17-20-45-38-24-36(50-53(37)38)31-7-5-28(6-8-31)26-52-21-18-30(19-22-52)29-11-13-34(14-12-29)47-35-15-16-39(54)48-41(35)55/h5-14,17,20,23-24,30,35,47H,15-16,18-19,21-22,25-26H2,1-4H3,(H,46,56)(H,48,54,55).
What are the key properties of 5-tert-butyl-N-[[4-[2-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]methyl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?
5-tert-butyl-N-[[4-[2-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]methyl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 765.92 g/mol, XLogP of 6.58, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[[4-[2-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]methyl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 166117250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).