[4-[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2,2-difluorobutyl] trifluoromethanesulfonate;ethane

C28H33F5N6O5S — CID 166116678

IUPAC[4-[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2,2-difluorobutyl] trifluoromethanesulfonate;ethane
SMILESCC.Cc1cc(-c2ncnn3cc(CCC(F)(F)COS(=O)(=O)C(F)(F)F)cc23)ccc1CNC(=O)c1noc(C(C)(C)C)n1
InChIInChI=1S/C26H27F5N6O5S.C2H6/c1-15-9-17(5-6-18(15)11-32-22(38)21-35-23(42-36-21)24(2,3)4)20-19-10-16(12-37(19)34-14-33-20)7-8-25(27,28)13-41-43(39,40)26(29,30)31;1-2/h5-6,9-10,12,14H,7-8,11,13H2,1-4H3,(H,32,38);1-2H3
InChIKeyLPTAWMLTCLTNBL-UHFFFAOYSA-N
MW660.67 g/mol
LogP5.78
Rot. Bonds10

About [4-[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2,2-difluorobutyl] trifluoromethanesulfonate;ethane

[4-[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2,2-difluorobutyl] trifluoromethanesulfonate;ethane (PubChem CID 166116678) has the molecular formula C28H33F5N6O5S and a molecular weight of 660.67 g/mol. Its IUPAC name is [4-[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2,2-difluorobutyl] trifluoromethanesulfonate;ethane.

Molecular Properties

Compound Name[4-[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2,2-difluorobutyl] trifluoromethanesulfonate;ethane
PubChem CID166116678
Molecular FormulaC28H33F5N6O5S
Molecular Weight660.67 g/mol
Exact Mass660.22
IUPAC Name[4-[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2,2-difluorobutyl] trifluoromethanesulfonate;ethane
SMILESCC.Cc1cc(-c2ncnn3cc(CCC(F)(F)COS(=O)(=O)C(F)(F)F)cc23)ccc1CNC(=O)c1noc(C(C)(C)C)n1
InChIInChI=1S/C26H27F5N6O5S.C2H6/c1-15-9-17(5-6-18(15)11-32-22(38)21-35-23(42-36-21)24(2,3)4)20-19-10-16(12-37(19)34-14-33-20)7-8-25(27,28)13-41-43(39,40)26(29,30)31;1-2/h5-6,9-10,12,14H,7-8,11,13H2,1-4H3,(H,32,38);1-2H3
InChIKeyLPTAWMLTCLTNBL-UHFFFAOYSA-N
XLogP5.78
TPSA141.58 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.67
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [4-[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2,2-difluorobutyl] trifluoromethanesulfonate;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2,2-difluorobutyl] trifluoromethanesulfonate;ethane?
The IUPAC name of [4-[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2,2-difluorobutyl] trifluoromethanesulfonate;ethane (CID 166116678) is [4-[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2,2-difluorobutyl] trifluoromethanesulfonate;ethane.
What is the SMILES notation for [4-[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2,2-difluorobutyl] trifluoromethanesulfonate;ethane?
The canonical SMILES for [4-[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2,2-difluorobutyl] trifluoromethanesulfonate;ethane is CC.Cc1cc(-c2ncnn3cc(CCC(F)(F)COS(=O)(=O)C(F)(F)F)cc23)ccc1CNC(=O)c1noc(C(C)(C)C)n1.
What is the InChIKey of [4-[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2,2-difluorobutyl] trifluoromethanesulfonate;ethane?
The InChIKey is LPTAWMLTCLTNBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F5N6O5S.C2H6/c1-15-9-17(5-6-18(15)11-32-22(38)21-35-23(42-36-21)24(2,3)4)20-19-10-16(12-37(19)34-14-33-20)7-8-25(27,28)13-41-43(39,40)26(29,30)31;1-2/h5-6,9-10,12,14H,7-8,11,13H2,1-4H3,(H,32,38);1-2H3.
What are the key properties of [4-[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2,2-difluorobutyl] trifluoromethanesulfonate;ethane?
[4-[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2,2-difluorobutyl] trifluoromethanesulfonate;ethane has a molecular weight of 660.67 g/mol, XLogP of 5.78, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2,2-difluorobutyl] trifluoromethanesulfonate;ethane is sourced from PubChem (CID 166116678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).