3-[3-[2-(dimethylamino)-4-pyridinyl]phenyl]-1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]propan-1-one

C28H28FN3O4S — CID 147948538

About 3-[3-[2-(dimethylamino)-4-pyridinyl]phenyl]-1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]propan-1-one

3-[3-[2-(dimethylamino)-4-pyridinyl]phenyl]-1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]propan-1-one (PubChem CID 147948538) has the molecular formula C28H28FN3O4S and a molecular weight of 521.61 g/mol. Its IUPAC name is 3-[3-[2-(dimethylamino)-4-pyridinyl]phenyl]-1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-[3-[2-(dimethylamino)-4-pyridinyl]phenyl]-1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]propan-1-one
• PubChem CID: 147948538
• Molecular Formula: C28H28FN3O4S
• Molecular Weight: 521.61 g/mol
• Exact Mass: 521.18
• IUPAC Name: 3-[3-[2-(dimethylamino)-4-pyridinyl]phenyl]-1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]propan-1-one
• SMILES: CN(C)c1cc(-c2cccc(CCC(=O)[C@@H]3CCCN3S(=O)(=O)c3cc4cc(F)ccc4o3)c2)ccn1
• InChI: InChI=1S/C28H28FN3O4S/c1-31(2)27-17-21(12-13-30-27)20-6-3-5-19(15-20)8-10-25(33)24-7-4-14-32(24)37(34,35)28-18-22-16-23(29)9-11-26(22)36-28/h3,5-6,9,11-13,15-18,24H,4,7-8,10,14H2,1-2H3/t24-/m0/s1
• InChIKey: INDPFHQPEYANHE-DEOSSOPVSA-N
• XLogP: 5.05
• TPSA: 83.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.61
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(dimethylamino)-4-pyridinyl]phenyl]-1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]propan-1-one?

The IUPAC name of 3-[3-[2-(dimethylamino)-4-pyridinyl]phenyl]-1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]propan-1-one (CID 147948538) is 3-[3-[2-(dimethylamino)-4-pyridinyl]phenyl]-1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]propan-1-one.

What is the SMILES notation for 3-[3-[2-(dimethylamino)-4-pyridinyl]phenyl]-1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]propan-1-one?

The canonical SMILES for 3-[3-[2-(dimethylamino)-4-pyridinyl]phenyl]-1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]propan-1-one is CN(C)c1cc(-c2cccc(CCC(=O)[C@@H]3CCCN3S(=O)(=O)c3cc4cc(F)ccc4o3)c2)ccn1.

What is the InChIKey of 3-[3-[2-(dimethylamino)-4-pyridinyl]phenyl]-1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]propan-1-one?

The InChIKey is INDPFHQPEYANHE-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H28FN3O4S/c1-31(2)27-17-21(12-13-30-27)20-6-3-5-19(15-20)8-10-25(33)24-7-4-14-32(24)37(34,35)28-18-22-16-23(29)9-11-26(22)36-28/h3,5-6,9,11-13,15-18,24H,4,7-8,10,14H2,1-2H3/t24-/m0/s1.

What are the key properties of 3-[3-[2-(dimethylamino)-4-pyridinyl]phenyl]-1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]propan-1-one?

3-[3-[2-(dimethylamino)-4-pyridinyl]phenyl]-1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]propan-1-one has a molecular weight of 521.61 g/mol, XLogP of 5.05, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-(dimethylamino)-4-pyridinyl]phenyl]-1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]propan-1-one is sourced from PubChem (CID 147948538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).