5-tert-butyl-N-[[4-[6-[4-[[(7S)-7-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-4-azaspiro[2.5]octan-4-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-3-carboxamide

C45H46FN9O4 — CID 170946360

IUPAC5-tert-butyl-N-[[4-[6-[4-[[(7S)-7-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-4-azaspiro[2.5]octan-4-yl]methyl]phenyl]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(CN6CC[C@H](c7ccc(NC8CCC(=O)NC8=O)cc7)CC67CC7)cc5)cc34)cc2F)no1
InChIInChI=1S/C45H46FN9O4/c1-44(2,3)43-52-40(53-59-43)42(58)47-23-32-9-8-30(20-35(32)46)39-37-21-33(25-55(37)49-26-48-39)29-6-4-27(5-7-29)24-54-19-16-31(22-45(54)17-18-45)28-10-12-34(13-11-28)50-36-14-15-38(56)51-41(36)57/h4-13,20-21,25-26,31,36,50H,14-19,22-24H2,1-3H3,(H,47,58)(H,51,56,57)/t31-,36?/m0/s1
InChIKeyAVRFGVDAWZFBCN-BRKUKBBPSA-N
MW795.92 g/mol
LogP6.94
Rot. Bonds10

About 5-tert-butyl-N-[[4-[6-[4-[[(7S)-7-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-4-azaspiro[2.5]octan-4-yl]methyl]phenyl]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-[4-[[(7S)-7-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-4-azaspiro[2.5]octan-4-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-3-carboxamide (PubChem CID 170946360) has the molecular formula C45H46FN9O4 and a molecular weight of 795.92 g/mol. Its IUPAC name is 5-tert-butyl-N-[[4-[6-[4-[[(7S)-7-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-4-azaspiro[2.5]octan-4-yl]methyl]phenyl]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-[4-[[(7S)-7-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-4-azaspiro[2.5]octan-4-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
PubChem CID170946360
Molecular FormulaC45H46FN9O4
Molecular Weight795.92 g/mol
Exact Mass795.37
IUPAC Name5-tert-butyl-N-[[4-[6-[4-[[(7S)-7-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-4-azaspiro[2.5]octan-4-yl]methyl]phenyl]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(CN6CC[C@H](c7ccc(NC8CCC(=O)NC8=O)cc7)CC67CC7)cc5)cc34)cc2F)no1
InChIInChI=1S/C45H46FN9O4/c1-44(2,3)43-52-40(53-59-43)42(58)47-23-32-9-8-30(20-35(32)46)39-37-21-33(25-55(37)49-26-48-39)29-6-4-27(5-7-29)24-54-19-16-31(22-45(54)17-18-45)28-10-12-34(13-11-28)50-36-14-15-38(56)51-41(36)57/h4-13,20-21,25-26,31,36,50H,14-19,22-24H2,1-3H3,(H,47,58)(H,51,56,57)/t31-,36?/m0/s1
InChIKeyAVRFGVDAWZFBCN-BRKUKBBPSA-N
XLogP6.94
TPSA159.65 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500795.92
LogP ≤ 56.94
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-[6-[4-[[(7S)-7-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-4-azaspiro[2.5]octan-4-yl]methyl]phenyl]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-[4-[[(7S)-7-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-4-azaspiro[2.5]octan-4-yl]methyl]phenyl]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-[4-[[(7S)-7-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-4-azaspiro[2.5]octan-4-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-3-carboxamide (CID 170946360) is 5-tert-butyl-N-[[4-[6-[4-[[(7S)-7-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-4-azaspiro[2.5]octan-4-yl]methyl]phenyl]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-[4-[[(7S)-7-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-4-azaspiro[2.5]octan-4-yl]methyl]phenyl]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-[4-[[(7S)-7-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-4-azaspiro[2.5]octan-4-yl]methyl]phenyl]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(CN6CC[C@H](c7ccc(NC8CCC(=O)NC8=O)cc7)CC67CC7)cc5)cc34)cc2F)no1.
What is the InChIKey of 5-tert-butyl-N-[[4-[6-[4-[[(7S)-7-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-4-azaspiro[2.5]octan-4-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?
The InChIKey is AVRFGVDAWZFBCN-BRKUKBBPSA-N. The full InChI is InChI=1S/C45H46FN9O4/c1-44(2,3)43-52-40(53-59-43)42(58)47-23-32-9-8-30(20-35(32)46)39-37-21-33(25-55(37)49-26-48-39)29-6-4-27(5-7-29)24-54-19-16-31(22-45(54)17-18-45)28-10-12-34(13-11-28)50-36-14-15-38(56)51-41(36)57/h4-13,20-21,25-26,31,36,50H,14-19,22-24H2,1-3H3,(H,47,58)(H,51,56,57)/t31-,36?/m0/s1.
What are the key properties of 5-tert-butyl-N-[[4-[6-[4-[[(7S)-7-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-4-azaspiro[2.5]octan-4-yl]methyl]phenyl]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-[4-[[(7S)-7-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-4-azaspiro[2.5]octan-4-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 795.92 g/mol, XLogP of 6.94, 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-[6-[4-[[(7S)-7-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-4-azaspiro[2.5]octan-4-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 170946360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).