N-[[3-[(4-cyanophenyl)methoxy]-5-fluorophenyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide

C28H23F2N3O5S — CID 122695968

About N-[[3-[(4-cyanophenyl)methoxy]-5-fluorophenyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide

N-[[3-[(4-cyanophenyl)methoxy]-5-fluorophenyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide (PubChem CID 122695968) has the molecular formula C28H23F2N3O5S and a molecular weight of 551.57 g/mol. Its IUPAC name is N-[[3-[(4-cyanophenyl)methoxy]-5-fluorophenyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[[3-[(4-cyanophenyl)methoxy]-5-fluorophenyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide
• PubChem CID: 122695968
• Molecular Formula: C28H23F2N3O5S
• Molecular Weight: 551.57 g/mol
• Exact Mass: 551.13
• IUPAC Name: N-[[3-[(4-cyanophenyl)methoxy]-5-fluorophenyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide
• SMILES: N#Cc1ccc(COc2cc(F)cc(CNC(=O)C3CCCN3S(=O)(=O)c3cc4cc(F)ccc4o3)c2)cc1
• InChI: InChI=1S/C28H23F2N3O5S/c29-22-7-8-26-21(12-22)13-27(38-26)39(35,36)33-9-1-2-25(33)28(34)32-16-20-10-23(30)14-24(11-20)37-17-19-5-3-18(15-31)4-6-19/h3-8,10-14,25H,1-2,9,16-17H2,(H,32,34)
• InChIKey: KQANNKJNHLGJRZ-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 112.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.57
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(4-cyanophenyl)methoxy]-5-fluorophenyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide?

The IUPAC name of N-[[3-[(4-cyanophenyl)methoxy]-5-fluorophenyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide (CID 122695968) is N-[[3-[(4-cyanophenyl)methoxy]-5-fluorophenyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for N-[[3-[(4-cyanophenyl)methoxy]-5-fluorophenyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide?

The canonical SMILES for N-[[3-[(4-cyanophenyl)methoxy]-5-fluorophenyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide is N#Cc1ccc(COc2cc(F)cc(CNC(=O)C3CCCN3S(=O)(=O)c3cc4cc(F)ccc4o3)c2)cc1.

What is the InChIKey of N-[[3-[(4-cyanophenyl)methoxy]-5-fluorophenyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide?

The InChIKey is KQANNKJNHLGJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F2N3O5S/c29-22-7-8-26-21(12-22)13-27(38-26)39(35,36)33-9-1-2-25(33)28(34)32-16-20-10-23(30)14-24(11-20)37-17-19-5-3-18(15-31)4-6-19/h3-8,10-14,25H,1-2,9,16-17H2,(H,32,34).

What are the key properties of N-[[3-[(4-cyanophenyl)methoxy]-5-fluorophenyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide?

N-[[3-[(4-cyanophenyl)methoxy]-5-fluorophenyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide has a molecular weight of 551.57 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[(4-cyanophenyl)methoxy]-5-fluorophenyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 122695968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).