3-[3-[[6-(dimethylamino)-2-pyridinyl]methoxy]phenyl]-1-[1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]propan-1-one

C29H30FN3O5S — CID 160980722

About 3-[3-[[6-(dimethylamino)-2-pyridinyl]methoxy]phenyl]-1-[1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]propan-1-one

3-[3-[[6-(dimethylamino)-2-pyridinyl]methoxy]phenyl]-1-[1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]propan-1-one (PubChem CID 160980722) has the molecular formula C29H30FN3O5S and a molecular weight of 551.64 g/mol. Its IUPAC name is 3-[3-[[6-(dimethylamino)-2-pyridinyl]methoxy]phenyl]-1-[1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-[3-[[6-(dimethylamino)-2-pyridinyl]methoxy]phenyl]-1-[1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]propan-1-one
• PubChem CID: 160980722
• Molecular Formula: C29H30FN3O5S
• Molecular Weight: 551.64 g/mol
• Exact Mass: 551.19
• IUPAC Name: 3-[3-[[6-(dimethylamino)-2-pyridinyl]methoxy]phenyl]-1-[1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]propan-1-one
• SMILES: CN(C)c1cccc(COc2cccc(CCC(=O)C3CCCN3S(=O)(=O)c3cc4cc(F)ccc4o3)c2)n1
• InChI: InChI=1S/C29H30FN3O5S/c1-32(2)28-10-4-7-23(31-28)19-37-24-8-3-6-20(16-24)11-13-26(34)25-9-5-15-33(25)39(35,36)29-18-21-17-22(30)12-14-27(21)38-29/h3-4,6-8,10,12,14,16-18,25H,5,9,11,13,15,19H2,1-2H3
• InChIKey: SZMAIFZDUSLOLG-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 92.95 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.64
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[6-(dimethylamino)-2-pyridinyl]methoxy]phenyl]-1-[1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]propan-1-one?

The IUPAC name of 3-[3-[[6-(dimethylamino)-2-pyridinyl]methoxy]phenyl]-1-[1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]propan-1-one (CID 160980722) is 3-[3-[[6-(dimethylamino)-2-pyridinyl]methoxy]phenyl]-1-[1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]propan-1-one.

What is the SMILES notation for 3-[3-[[6-(dimethylamino)-2-pyridinyl]methoxy]phenyl]-1-[1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]propan-1-one?

The canonical SMILES for 3-[3-[[6-(dimethylamino)-2-pyridinyl]methoxy]phenyl]-1-[1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]propan-1-one is CN(C)c1cccc(COc2cccc(CCC(=O)C3CCCN3S(=O)(=O)c3cc4cc(F)ccc4o3)c2)n1.

What is the InChIKey of 3-[3-[[6-(dimethylamino)-2-pyridinyl]methoxy]phenyl]-1-[1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]propan-1-one?

The InChIKey is SZMAIFZDUSLOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN3O5S/c1-32(2)28-10-4-7-23(31-28)19-37-24-8-3-6-20(16-24)11-13-26(34)25-9-5-15-33(25)39(35,36)29-18-21-17-22(30)12-14-27(21)38-29/h3-4,6-8,10,12,14,16-18,25H,5,9,11,13,15,19H2,1-2H3.

What are the key properties of 3-[3-[[6-(dimethylamino)-2-pyridinyl]methoxy]phenyl]-1-[1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]propan-1-one?

3-[3-[[6-(dimethylamino)-2-pyridinyl]methoxy]phenyl]-1-[1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]propan-1-one has a molecular weight of 551.64 g/mol, XLogP of 4.97, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[6-(dimethylamino)-2-pyridinyl]methoxy]phenyl]-1-[1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]propan-1-one is sourced from PubChem (CID 160980722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).