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

C29H27FN2O5S — CID 161328601

IUPAC1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[3-(6-propanoyl-3-pyridinyl)phenyl]propan-1-one
SMILESCCC(=O)c1ccc(-c2cccc(CCC(=O)[C@@H]3CCCN3S(=O)(=O)c3cc4cc(F)ccc4o3)c2)cn1
InChIInChI=1S/C29H27FN2O5S/c1-2-26(33)24-11-9-21(18-31-24)20-6-3-5-19(15-20)8-12-27(34)25-7-4-14-32(25)38(35,36)29-17-22-16-23(30)10-13-28(22)37-29/h3,5-6,9-11,13,15-18,25H,2,4,7-8,12,14H2,1H3/t25-/m0/s1
InChIKeyVLCNDHHPKQWUGO-VWLOTQADSA-N
MW534.61 g/mol
LogP5.58
Rot. Bonds9

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

1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[3-(6-propanoyl-3-pyridinyl)phenyl]propan-1-one (PubChem CID 161328601) has the molecular formula C29H27FN2O5S and a molecular weight of 534.61 g/mol. Its IUPAC name is 1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[3-(6-propanoyl-3-pyridinyl)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[3-(6-propanoyl-3-pyridinyl)phenyl]propan-1-one
PubChem CID161328601
Molecular FormulaC29H27FN2O5S
Molecular Weight534.61 g/mol
Exact Mass534.16
IUPAC Name1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[3-(6-propanoyl-3-pyridinyl)phenyl]propan-1-one
SMILESCCC(=O)c1ccc(-c2cccc(CCC(=O)[C@@H]3CCCN3S(=O)(=O)c3cc4cc(F)ccc4o3)c2)cn1
InChIInChI=1S/C29H27FN2O5S/c1-2-26(33)24-11-9-21(18-31-24)20-6-3-5-19(15-20)8-12-27(34)25-7-4-14-32(25)38(35,36)29-17-22-16-23(30)10-13-28(22)37-29/h3,5-6,9-11,13,15-18,25H,2,4,7-8,12,14H2,1H3/t25-/m0/s1
InChIKeyVLCNDHHPKQWUGO-VWLOTQADSA-N
XLogP5.58
TPSA97.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.61
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[3-(6-propanoyl-3-pyridinyl)phenyl]propan-1-one?
The IUPAC name of 1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[3-(6-propanoyl-3-pyridinyl)phenyl]propan-1-one (CID 161328601) is 1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[3-(6-propanoyl-3-pyridinyl)phenyl]propan-1-one.
What is the SMILES notation for 1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[3-(6-propanoyl-3-pyridinyl)phenyl]propan-1-one?
The canonical SMILES for 1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[3-(6-propanoyl-3-pyridinyl)phenyl]propan-1-one is CCC(=O)c1ccc(-c2cccc(CCC(=O)[C@@H]3CCCN3S(=O)(=O)c3cc4cc(F)ccc4o3)c2)cn1.
What is the InChIKey of 1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[3-(6-propanoyl-3-pyridinyl)phenyl]propan-1-one?
The InChIKey is VLCNDHHPKQWUGO-VWLOTQADSA-N. The full InChI is InChI=1S/C29H27FN2O5S/c1-2-26(33)24-11-9-21(18-31-24)20-6-3-5-19(15-20)8-12-27(34)25-7-4-14-32(25)38(35,36)29-17-22-16-23(30)10-13-28(22)37-29/h3,5-6,9-11,13,15-18,25H,2,4,7-8,12,14H2,1H3/t25-/m0/s1.
What are the key properties of 1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[3-(6-propanoyl-3-pyridinyl)phenyl]propan-1-one?
1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[3-(6-propanoyl-3-pyridinyl)phenyl]propan-1-one has a molecular weight of 534.61 g/mol, XLogP of 5.58, 9 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-[3-(6-propanoyl-3-pyridinyl)phenyl]propan-1-one is sourced from PubChem (CID 161328601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).