1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one

C₂₆H₂₁F₄N₃O₄S — CID 147727848

About 1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one

1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one (PubChem CID 147727848) has the molecular formula C₂₆H₂₁F₄N₃O₄S and a molecular weight of 547.53 g/mol. Its IUPAC name is 1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one.

Molecular Properties

• Compound Name: 1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one
• PubChem CID: 147727848
• Molecular Formula: C₂₆H₂₁F₄N₃O₄S
• Molecular Weight: 547.53 g/mol
• Exact Mass: 547.12
• IUPAC Name: 1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one
• SMILES: O=C(CCc1cc(-c2ccc(C(F)(F)F)nc2)ccn1)[C@@H]1CCCN1S(=O)(=O)c1cc2cc(F)ccc2o1
• InChI: InChI=1S/C26H21F4N3O4S/c27-19-4-7-23-18(12-19)14-25(37-23)38(35,36)33-11-1-2-21(33)22(34)6-5-20-13-16(9-10-31-20)17-3-8-24(32-15-17)26(28,29)30/h3-4,7-10,12-15,21H,1-2,5-6,11H2/t21-/m0/s1
• InChIKey: GXVLNENPDQBBAR-NRFANRHFSA-N
• XLogP: 5.40
• TPSA: 93.37 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.53
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one?

The IUPAC name of 1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one (CID 147727848) is 1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one.

What is the SMILES notation for 1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one?

The canonical SMILES for 1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one is O=C(CCc1cc(-c2ccc(C(F)(F)F)nc2)ccn1)[C@@H]1CCCN1S(=O)(=O)c1cc2cc(F)ccc2o1.

What is the InChIKey of 1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one?

The InChIKey is GXVLNENPDQBBAR-NRFANRHFSA-N. The full InChI is InChI=1S/C26H21F4N3O4S/c27-19-4-7-23-18(12-19)14-25(37-23)38(35,36)33-11-1-2-21(33)22(34)6-5-20-13-16(9-10-31-20)17-3-8-24(32-15-17)26(28,29)30/h3-4,7-10,12-15,21H,1-2,5-6,11H2/t21-/m0/s1.

What are the key properties of 1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one?

1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one has a molecular weight of 547.53 g/mol, XLogP of 5.40, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one is sourced from PubChem (CID 147727848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 147727848 — identifiers, structure, computed properties (public domain)

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