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

C26H21F4N3O4S — CID 147727849

IUPAC1-[1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one
SMILESO=C(CCc1cc(-c2ccc(C(F)(F)F)nc2)ccn1)C1CCCN1S(=O)(=O)c1cc2cc(F)ccc2o1
InChIInChI=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
InChIKeyGXVLNENPDQBBAR-UHFFFAOYSA-N
MW547.53 g/mol
LogP5.40
Rot. Bonds7

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

1-[1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one (PubChem CID 147727849) has the molecular formula C26H21F4N3O4S and a molecular weight of 547.53 g/mol. Its IUPAC name is 1-[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 Name1-[1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one
PubChem CID147727849
Molecular FormulaC26H21F4N3O4S
Molecular Weight547.53 g/mol
Exact Mass547.12
IUPAC Name1-[1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one
SMILESO=C(CCc1cc(-c2ccc(C(F)(F)F)nc2)ccn1)C1CCCN1S(=O)(=O)c1cc2cc(F)ccc2o1
InChIInChI=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
InChIKeyGXVLNENPDQBBAR-UHFFFAOYSA-N
XLogP5.40
TPSA93.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.53
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[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-[1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one (CID 147727849) is 1-[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-[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-[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)C1CCCN1S(=O)(=O)c1cc2cc(F)ccc2o1.
What is the InChIKey of 1-[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-UHFFFAOYSA-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.
What are the key properties of 1-[1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]propan-1-one?
1-[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-[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 147727849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).