5-tert-butyl-N-[[4-[6-[5-[[3-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]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

C42H42FN9O5 — CID 166117076

IUPAC5-tert-butyl-N-[[4-[6-[5-[[3-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]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(CN6CCCC(c7ccc(OC8CCC(=O)NC8=O)cc7)C6)cn5)cc34)cc2F)no1
InChIInChI=1S/C42H42FN9O5/c1-42(2,3)41-49-38(50-57-41)40(55)45-20-28-8-7-27(17-32(28)43)37-34-18-30(23-52(34)47-24-46-37)33-13-6-25(19-44-33)21-51-16-4-5-29(22-51)26-9-11-31(12-10-26)56-35-14-15-36(53)48-39(35)54/h6-13,17-19,23-24,29,35H,4-5,14-16,20-22H2,1-3H3,(H,45,55)(H,48,53,54)
InChIKeyAIHBMFNFWGQPCK-UHFFFAOYSA-N
MW771.85 g/mol
LogP5.77
Rot. Bonds10

About 5-tert-butyl-N-[[4-[6-[5-[[3-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]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-[[3-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]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 166117076) has the molecular formula C42H42FN9O5 and a molecular weight of 771.85 g/mol. Its IUPAC name is 5-tert-butyl-N-[[4-[6-[5-[[3-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]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-[[3-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]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 CID166117076
Molecular FormulaC42H42FN9O5
Molecular Weight771.85 g/mol
Exact Mass771.33
IUPAC Name5-tert-butyl-N-[[4-[6-[5-[[3-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]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(CN6CCCC(c7ccc(OC8CCC(=O)NC8=O)cc7)C6)cn5)cc34)cc2F)no1
InChIInChI=1S/C42H42FN9O5/c1-42(2,3)41-49-38(50-57-41)40(55)45-20-28-8-7-27(17-32(28)43)37-34-18-30(23-52(34)47-24-46-37)33-13-6-25(19-44-33)21-51-16-4-5-29(22-51)26-9-11-31(12-10-26)56-35-14-15-36(53)48-39(35)54/h6-13,17-19,23-24,29,35H,4-5,14-16,20-22H2,1-3H3,(H,45,55)(H,48,53,54)
InChIKeyAIHBMFNFWGQPCK-UHFFFAOYSA-N
XLogP5.77
TPSA169.74 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500771.85
LogP ≤ 55.77
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-[[3-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]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-[[3-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]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-[[3-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]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 166117076) is 5-tert-butyl-N-[[4-[6-[5-[[3-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]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-[[3-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]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-[[3-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]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(CN6CCCC(c7ccc(OC8CCC(=O)NC8=O)cc7)C6)cn5)cc34)cc2F)no1.
What is the InChIKey of 5-tert-butyl-N-[[4-[6-[5-[[3-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]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 AIHBMFNFWGQPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42FN9O5/c1-42(2,3)41-49-38(50-57-41)40(55)45-20-28-8-7-27(17-32(28)43)37-34-18-30(23-52(34)47-24-46-37)33-13-6-25(19-44-33)21-51-16-4-5-29(22-51)26-9-11-31(12-10-26)56-35-14-15-36(53)48-39(35)54/h6-13,17-19,23-24,29,35H,4-5,14-16,20-22H2,1-3H3,(H,45,55)(H,48,53,54).
What are the key properties of 5-tert-butyl-N-[[4-[6-[5-[[3-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]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-[[3-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]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 771.85 g/mol, XLogP of 5.77, 10 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-[[3-[4-(2,6-dioxopiperidin-3-yl)oxyphenyl]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 166117076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).