[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

C31H22F5N5O7S2 — CID 90333728

About [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

[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 (PubChem CID 90333728) has the molecular formula C31H22F5N5O7S2 and a molecular weight of 735.67 g/mol. Its IUPAC name is [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.

Molecular Properties

• Compound Name: [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
• PubChem CID: 90333728
• Molecular Formula: C31H22F5N5O7S2
• Molecular Weight: 735.67 g/mol
• Exact Mass: 735.09
• IUPAC Name: [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
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cnc(OS(=O)(=O)C(F)(F)F)c(-c4cc5c(F)cccc5[nH]4)n3)cc12
• InChI: InChI=1S/C31H22F5N5O7S2/c1-37-29(42)26-19-11-18(24(41(2)49(3,43)44)13-25(19)47-28(26)15-7-9-16(32)10-8-15)23-14-38-30(48-50(45,46)31(34,35)36)27(40-23)22-12-17-20(33)5-4-6-21(17)39-22/h4-14,39H,1-3H3,(H,37,42)
• InChIKey: KFYRWUIMBHHTBE-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 164.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.67
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [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?

The IUPAC name of [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) is [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.

What is the SMILES notation for [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?

The canonical SMILES for [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 is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cnc(OS(=O)(=O)C(F)(F)F)c(-c4cc5c(F)cccc5[nH]4)n3)cc12.

What is the InChIKey of [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?

The InChIKey is KFYRWUIMBHHTBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22F5N5O7S2/c1-37-29(42)26-19-11-18(24(41(2)49(3,43)44)13-25(19)47-28(26)15-7-9-16(32)10-8-15)23-14-38-30(48-50(45,46)31(34,35)36)27(40-23)22-12-17-20(33)5-4-6-21(17)39-22/h4-14,39H,1-3H3,(H,37,42).

What are the key properties of [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?

[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 has a molecular weight of 735.67 g/mol, XLogP of 5.97, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [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 is sourced from PubChem (CID 90333728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).