[5-[6-(ethylsulfonylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-3-(4-fluoro-1H-indol-2-yl)pyrazin-2-yl] trifluoromethanesulfonate

C31H22F5N5O7S2 — CID 118573562

IUPAC[5-[6-(ethylsulfonylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-3-(4-fluoro-1H-indol-2-yl)pyrazin-2-yl] trifluoromethanesulfonate
SMILESCCS(=O)(=O)Nc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1cnc(OS(=O)(=O)C(F)(F)F)c(-c2cc3c(F)cccc3[nH]2)n1
InChIInChI=1S/C31H22F5N5O7S2/c1-3-49(43,44)41-22-13-25-19(26(29(42)37-2)28(47-25)15-7-9-16(32)10-8-15)11-18(22)24-14-38-30(48-50(45,46)31(34,35)36)27(40-24)23-12-17-20(33)5-4-6-21(17)39-23/h4-14,39,41H,3H2,1-2H3,(H,37,42)
InChIKeyBHZNZIAZAUROEY-UHFFFAOYSA-N
MW735.67 g/mol
LogP6.33
Rot. Bonds9

About [5-[6-(ethylsulfonylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-3-(4-fluoro-1H-indol-2-yl)pyrazin-2-yl] trifluoromethanesulfonate

[5-[6-(ethylsulfonylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-3-(4-fluoro-1H-indol-2-yl)pyrazin-2-yl] trifluoromethanesulfonate (PubChem CID 118573562) has the molecular formula C31H22F5N5O7S2 and a molecular weight of 735.67 g/mol. Its IUPAC name is [5-[6-(ethylsulfonylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-3-(4-fluoro-1H-indol-2-yl)pyrazin-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[5-[6-(ethylsulfonylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-3-(4-fluoro-1H-indol-2-yl)pyrazin-2-yl] trifluoromethanesulfonate
PubChem CID118573562
Molecular FormulaC31H22F5N5O7S2
Molecular Weight735.67 g/mol
Exact Mass735.09
IUPAC Name[5-[6-(ethylsulfonylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-3-(4-fluoro-1H-indol-2-yl)pyrazin-2-yl] trifluoromethanesulfonate
SMILESCCS(=O)(=O)Nc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1cnc(OS(=O)(=O)C(F)(F)F)c(-c2cc3c(F)cccc3[nH]2)n1
InChIInChI=1S/C31H22F5N5O7S2/c1-3-49(43,44)41-22-13-25-19(26(29(42)37-2)28(47-25)15-7-9-16(32)10-8-15)11-18(22)24-14-38-30(48-50(45,46)31(34,35)36)27(40-24)23-12-17-20(33)5-4-6-21(17)39-23/h4-14,39,41H,3H2,1-2H3,(H,37,42)
InChIKeyBHZNZIAZAUROEY-UHFFFAOYSA-N
XLogP6.33
TPSA173.35 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.67
LogP ≤ 56.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

5-[5-ethenyl-6-(4-fluoro-1H-indol-2-yl)pyrazin-2-yl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 118573581
[3-(4-fluoro-1H-indol-2-yl)-5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]pyrazin-2-yl] trifluoromethanesulfonate
CID 90333728
6-(ethylsulfonylamino)-2-(4-fluorophenyl)-5-[6-(1H-indol-2-yl)pyrimidin-4-yl]-N-methyl-1-benzofuran-3-carboxamide
CID 90278944
6-(ethylsulfonylamino)-5-(6-fluoro-16-hydroxy-1,11-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10(15),11,13-heptaen-12-yl)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 118573600
6-(ethylsulfonylamino)-5-[3-(4-fluoro-1-benzothiophen-2-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 67393525
6-(ethylsulfonylamino)-2-(4-fluorophenyl)-5-[3-(1H-indol-2-yl)-4-methoxyphenyl]-N-methyl-1-benzofuran-3-carboxamide
CID 90302624
6-(ethylsulfonylamino)-2-(4-fluorophenyl)-5-(15-fluoro-5,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,8,11(16),12,14-octaen-4-yl)-N-methyl-1-benzofuran-3-carboxamide
CID 118589295
6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-[3-(2-phenyl-1,3-thiazol-5-yl)phenyl]-1-benzofuran-3-carboxamide
CID 71139977
6-(ethylsulfonylamino)-5-(11-fluoro-5,6-dihydroindolo[2,1-a][2,6]naphthyridin-2-yl)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 118573555
6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-5-(3-phenyl-1H-indol-5-yl)-1-benzofuran-3-carboxamide
CID 118341018
5-[3-(1,3-benzothiazol-2-yl)-4-fluorophenyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 71139576
ethyl 3-[2-(4-fluoro-1H-indol-2-yl)-6-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-3-pyridinyl]propanoate
CID 90333603

Frequently Asked Questions

What is the IUPAC name of [5-[6-(ethylsulfonylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-3-(4-fluoro-1H-indol-2-yl)pyrazin-2-yl] trifluoromethanesulfonate?
The IUPAC name of [5-[6-(ethylsulfonylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-3-(4-fluoro-1H-indol-2-yl)pyrazin-2-yl] trifluoromethanesulfonate (CID 118573562) is [5-[6-(ethylsulfonylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-3-(4-fluoro-1H-indol-2-yl)pyrazin-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [5-[6-(ethylsulfonylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-3-(4-fluoro-1H-indol-2-yl)pyrazin-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [5-[6-(ethylsulfonylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-3-(4-fluoro-1H-indol-2-yl)pyrazin-2-yl] trifluoromethanesulfonate is CCS(=O)(=O)Nc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1cnc(OS(=O)(=O)C(F)(F)F)c(-c2cc3c(F)cccc3[nH]2)n1.
What is the InChIKey of [5-[6-(ethylsulfonylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-3-(4-fluoro-1H-indol-2-yl)pyrazin-2-yl] trifluoromethanesulfonate?
The InChIKey is BHZNZIAZAUROEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22F5N5O7S2/c1-3-49(43,44)41-22-13-25-19(26(29(42)37-2)28(47-25)15-7-9-16(32)10-8-15)11-18(22)24-14-38-30(48-50(45,46)31(34,35)36)27(40-24)23-12-17-20(33)5-4-6-21(17)39-23/h4-14,39,41H,3H2,1-2H3,(H,37,42).
What are the key properties of [5-[6-(ethylsulfonylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-3-(4-fluoro-1H-indol-2-yl)pyrazin-2-yl] trifluoromethanesulfonate?
[5-[6-(ethylsulfonylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-3-(4-fluoro-1H-indol-2-yl)pyrazin-2-yl] trifluoromethanesulfonate has a molecular weight of 735.67 g/mol, XLogP of 6.33, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[6-(ethylsulfonylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-3-(4-fluoro-1H-indol-2-yl)pyrazin-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 118573562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).