5-tert-butyl-N-[[2-fluoro-4-[6-(4-formylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide

C27H23FN6O3 — CID 166117186

IUPAC5-tert-butyl-N-[[2-fluoro-4-[6-(4-formylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
SMILESCC(C)(C)c1nc(C(=O)NCc2ccc(-c3ncnn4cc(-c5ccc(C=O)cc5)cc34)cc2F)no1
InChIInChI=1S/C27H23FN6O3/c1-27(2,3)26-32-24(33-37-26)25(36)29-12-19-9-8-18(10-21(19)28)23-22-11-20(13-34(22)31-15-30-23)17-6-4-16(14-35)5-7-17/h4-11,13-15H,12H2,1-3H3,(H,29,36)
InChIKeyWFJVRHXNDBQGDB-UHFFFAOYSA-N
MW498.52 g/mol
LogP4.63
Rot. Bonds6

About 5-tert-butyl-N-[[2-fluoro-4-[6-(4-formylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide

5-tert-butyl-N-[[2-fluoro-4-[6-(4-formylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide (PubChem CID 166117186) has the molecular formula C27H23FN6O3 and a molecular weight of 498.52 g/mol. Its IUPAC name is 5-tert-butyl-N-[[2-fluoro-4-[6-(4-formylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[[2-fluoro-4-[6-(4-formylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
PubChem CID166117186
Molecular FormulaC27H23FN6O3
Molecular Weight498.52 g/mol
Exact Mass498.18
IUPAC Name5-tert-butyl-N-[[2-fluoro-4-[6-(4-formylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
SMILESCC(C)(C)c1nc(C(=O)NCc2ccc(-c3ncnn4cc(-c5ccc(C=O)cc5)cc34)cc2F)no1
InChIInChI=1S/C27H23FN6O3/c1-27(2,3)26-32-24(33-37-26)25(36)29-12-19-9-8-18(10-21(19)28)23-22-11-20(13-34(22)31-15-30-23)17-6-4-16(14-35)5-7-17/h4-11,13-15H,12H2,1-3H3,(H,29,36)
InChIKeyWFJVRHXNDBQGDB-UHFFFAOYSA-N
XLogP4.63
TPSA115.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.52
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[[2-fluoro-4-[6-(4-formylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-[[2-fluoro-4-[6-(4-formylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide (CID 166117186) is 5-tert-butyl-N-[[2-fluoro-4-[6-(4-formylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[[2-fluoro-4-[6-(4-formylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[[2-fluoro-4-[6-(4-formylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide is CC(C)(C)c1nc(C(=O)NCc2ccc(-c3ncnn4cc(-c5ccc(C=O)cc5)cc34)cc2F)no1.
What is the InChIKey of 5-tert-butyl-N-[[2-fluoro-4-[6-(4-formylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?
The InChIKey is WFJVRHXNDBQGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN6O3/c1-27(2,3)26-32-24(33-37-26)25(36)29-12-19-9-8-18(10-21(19)28)23-22-11-20(13-34(22)31-15-30-23)17-6-4-16(14-35)5-7-17/h4-11,13-15H,12H2,1-3H3,(H,29,36).
What are the key properties of 5-tert-butyl-N-[[2-fluoro-4-[6-(4-formylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?
5-tert-butyl-N-[[2-fluoro-4-[6-(4-formylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 498.52 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[[2-fluoro-4-[6-(4-formylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 166117186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).