N-[5-[5-(4-fluoro-1H-inden-2-yl)-6-oxo-1H-pyrazin-3-yl]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide

C32H25F2N3O5S — CID 159933088

About N-[5-[5-(4-fluoro-1H-inden-2-yl)-6-oxo-1H-pyrazin-3-yl]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide

N-[5-[5-(4-fluoro-1H-inden-2-yl)-6-oxo-1H-pyrazin-3-yl]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide (PubChem CID 159933088) has the molecular formula C32H25F2N3O5S and a molecular weight of 601.63 g/mol. Its IUPAC name is N-[5-[5-(4-fluoro-1H-inden-2-yl)-6-oxo-1H-pyrazin-3-yl]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[5-[5-(4-fluoro-1H-inden-2-yl)-6-oxo-1H-pyrazin-3-yl]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide
• PubChem CID: 159933088
• Molecular Formula: C32H25F2N3O5S
• Molecular Weight: 601.63 g/mol
• Exact Mass: 601.15
• IUPAC Name: N-[5-[5-(4-fluoro-1H-inden-2-yl)-6-oxo-1H-pyrazin-3-yl]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide
• SMILES: CCC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3c[nH]c(=O)c(C4=Cc5c(F)cccc5C4)n3)cc12
• InChI: InChI=1S/C32H25F2N3O5S/c1-4-27(38)29-23-14-22(25-16-35-32(39)30(36-25)19-12-18-6-5-7-24(34)21(18)13-19)26(37(2)43(3,40)41)15-28(23)42-31(29)17-8-10-20(33)11-9-17/h5-11,13-16H,4,12H2,1-3H3,(H,35,39)
• InChIKey: KCVQFSKLMWLOJW-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 113.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.63
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[5-[5-(4-fluoro-1H-inden-2-yl)-6-oxo-1H-pyrazin-3-yl]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide?

The IUPAC name of N-[5-[5-(4-fluoro-1H-inden-2-yl)-6-oxo-1H-pyrazin-3-yl]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide (CID 159933088) is N-[5-[5-(4-fluoro-1H-inden-2-yl)-6-oxo-1H-pyrazin-3-yl]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide.

What is the SMILES notation for N-[5-[5-(4-fluoro-1H-inden-2-yl)-6-oxo-1H-pyrazin-3-yl]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide?

The canonical SMILES for N-[5-[5-(4-fluoro-1H-inden-2-yl)-6-oxo-1H-pyrazin-3-yl]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide is CCC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3c[nH]c(=O)c(C4=Cc5c(F)cccc5C4)n3)cc12.

What is the InChIKey of N-[5-[5-(4-fluoro-1H-inden-2-yl)-6-oxo-1H-pyrazin-3-yl]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide?

The InChIKey is KCVQFSKLMWLOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25F2N3O5S/c1-4-27(38)29-23-14-22(25-16-35-32(39)30(36-25)19-12-18-6-5-7-24(34)21(18)13-19)26(37(2)43(3,40)41)15-28(23)42-31(29)17-8-10-20(33)11-9-17/h5-11,13-16H,4,12H2,1-3H3,(H,35,39).

What are the key properties of N-[5-[5-(4-fluoro-1H-inden-2-yl)-6-oxo-1H-pyrazin-3-yl]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide?

N-[5-[5-(4-fluoro-1H-inden-2-yl)-6-oxo-1H-pyrazin-3-yl]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide has a molecular weight of 601.63 g/mol, XLogP of 6.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[5-(4-fluoro-1H-inden-2-yl)-6-oxo-1H-pyrazin-3-yl]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 159933088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).