5-tert-butyl-N-[[4-[6-[5-[[4-[2-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]ethyl]piperidin-1-yl]methyl]-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-3-carboxamide

C44H46FN9O5 — CID 166117033

IUPAC5-tert-butyl-N-[[4-[6-[5-[[4-[2-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]ethyl]piperidin-1-yl]methyl]-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
SMILESCC(C)(C)c1nc(C(=O)NCc2ccc(-c3ncnn4cc(-c5ccc(CN6CCC(CCc7ccc(OC8CCC(=O)NC8=O)cc7)CC6)cn5)cc34)cc2F)no1
InChIInChI=1S/C44H46FN9O5/c1-44(2,3)43-51-40(52-59-43)42(57)47-23-31-10-9-30(20-34(31)45)39-36-21-32(25-54(36)49-26-48-39)35-13-8-29(22-46-35)24-53-18-16-28(17-19-53)5-4-27-6-11-33(12-7-27)58-37-14-15-38(55)50-41(37)56/h6-13,20-22,25-26,28,37H,4-5,14-19,23-24H2,1-3H3,(H,47,57)(H,50,55,56)
InChIKeyBSBNAZCGLJUFOQ-UHFFFAOYSA-N
MW799.91 g/mol
LogP6.24
Rot. Bonds12

About 5-tert-butyl-N-[[4-[6-[5-[[4-[2-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]ethyl]piperidin-1-yl]methyl]-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-3-carboxamide

5-tert-butyl-N-[[4-[6-[5-[[4-[2-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]ethyl]piperidin-1-yl]methyl]-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-3-carboxamide (PubChem CID 166117033) has the molecular formula C44H46FN9O5 and a molecular weight of 799.91 g/mol. Its IUPAC name is 5-tert-butyl-N-[[4-[6-[5-[[4-[2-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]ethyl]piperidin-1-yl]methyl]-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[[4-[6-[5-[[4-[2-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]ethyl]piperidin-1-yl]methyl]-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
PubChem CID166117033
Molecular FormulaC44H46FN9O5
Molecular Weight799.91 g/mol
Exact Mass799.36
IUPAC Name5-tert-butyl-N-[[4-[6-[5-[[4-[2-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]ethyl]piperidin-1-yl]methyl]-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
SMILESCC(C)(C)c1nc(C(=O)NCc2ccc(-c3ncnn4cc(-c5ccc(CN6CCC(CCc7ccc(OC8CCC(=O)NC8=O)cc7)CC6)cn5)cc34)cc2F)no1
InChIInChI=1S/C44H46FN9O5/c1-44(2,3)43-51-40(52-59-43)42(57)47-23-31-10-9-30(20-34(31)45)39-36-21-32(25-54(36)49-26-48-39)35-13-8-29(22-46-35)24-53-18-16-28(17-19-53)5-4-27-6-11-33(12-7-27)58-37-14-15-38(55)50-41(37)56/h6-13,20-22,25-26,28,37H,4-5,14-19,23-24H2,1-3H3,(H,47,57)(H,50,55,56)
InChIKeyBSBNAZCGLJUFOQ-UHFFFAOYSA-N
XLogP6.24
TPSA169.74 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500799.91
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 5-tert-butyl-N-[[4-[6-[5-[[4-[2-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]ethyl]piperidin-1-yl]methyl]-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-fluorophenyl]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-[5-[[4-[2-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]ethyl]piperidin-1-yl]methyl]-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-[[4-[6-[5-[[4-[2-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]ethyl]piperidin-1-yl]methyl]-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-3-carboxamide (CID 166117033) is 5-tert-butyl-N-[[4-[6-[5-[[4-[2-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]ethyl]piperidin-1-yl]methyl]-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[[4-[6-[5-[[4-[2-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]ethyl]piperidin-1-yl]methyl]-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[[4-[6-[5-[[4-[2-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]ethyl]piperidin-1-yl]methyl]-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-3-carboxamide is CC(C)(C)c1nc(C(=O)NCc2ccc(-c3ncnn4cc(-c5ccc(CN6CCC(CCc7ccc(OC8CCC(=O)NC8=O)cc7)CC6)cn5)cc34)cc2F)no1.
What is the InChIKey of 5-tert-butyl-N-[[4-[6-[5-[[4-[2-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]ethyl]piperidin-1-yl]methyl]-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?
The InChIKey is BSBNAZCGLJUFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46FN9O5/c1-44(2,3)43-51-40(52-59-43)42(57)47-23-31-10-9-30(20-34(31)45)39-36-21-32(25-54(36)49-26-48-39)35-13-8-29(22-46-35)24-53-18-16-28(17-19-53)5-4-27-6-11-33(12-7-27)58-37-14-15-38(55)50-41(37)56/h6-13,20-22,25-26,28,37H,4-5,14-19,23-24H2,1-3H3,(H,47,57)(H,50,55,56).
What are the key properties of 5-tert-butyl-N-[[4-[6-[5-[[4-[2-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]ethyl]piperidin-1-yl]methyl]-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?
5-tert-butyl-N-[[4-[6-[5-[[4-[2-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]ethyl]piperidin-1-yl]methyl]-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 799.91 g/mol, XLogP of 6.24, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[[4-[6-[5-[[4-[2-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]ethyl]piperidin-1-yl]methyl]-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 166117033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).