1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide

C26H21F4N3O5S — CID 122696016

IUPAC1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccnc(-c2ccc(OC(F)(F)F)cc2)c1)C1CCCN1S(=O)(=O)c1cc2cc(F)ccc2o1
InChIInChI=1S/C26H21F4N3O5S/c27-19-5-8-23-18(13-19)14-24(37-23)39(35,36)33-11-1-2-22(33)25(34)32-15-16-9-10-31-21(12-16)17-3-6-20(7-4-17)38-26(28,29)30/h3-10,12-14,22H,1-2,11,15H2,(H,32,34)
InChIKeyPELISNKGVSLGMT-UHFFFAOYSA-N
MW563.53 g/mol
LogP5.00
Rot. Bonds7

About 1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide

1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 122696016) has the molecular formula C26H21F4N3O5S and a molecular weight of 563.53 g/mol. Its IUPAC name is 1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
PubChem CID122696016
Molecular FormulaC26H21F4N3O5S
Molecular Weight563.53 g/mol
Exact Mass563.11
IUPAC Name1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccnc(-c2ccc(OC(F)(F)F)cc2)c1)C1CCCN1S(=O)(=O)c1cc2cc(F)ccc2o1
InChIInChI=1S/C26H21F4N3O5S/c27-19-5-8-23-18(13-19)14-24(37-23)39(35,36)33-11-1-2-22(33)25(34)32-15-16-9-10-31-21(12-16)17-3-6-20(7-4-17)38-26(28,29)30/h3-10,12-14,22H,1-2,11,15H2,(H,32,34)
InChIKeyPELISNKGVSLGMT-UHFFFAOYSA-N
XLogP5.00
TPSA101.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.53
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(2S)-3-oxo-4-(pyridine-2-sulfonamido)butan-2-yl]pentanamide
CID 10673009
N-{2-[2-(1-benzofuran-2-yl)-1H-indol-3-yl]ethyl}-4-(pyridin-4-yl)benzene-1-sulfonamide
CID 24825414
N-((S)-4-fluoro-4-methyl-1-oxo-1-((S)-3-oxo-1-(pyridin-2-ylsulfonyl)azepan-4-ylamino)pentan-2-yl)benzofuran-2-carboxamide
CID 44571340
Benzofuran-2-carboxylic acid {3-methyl-1-[2-oxo-3-(pyridine-2-sulfonylamino)-propylcarbamoyl]-butyl}-amide
CID 11799129
3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-phenoxybenzenesulfonamide
CID 71616989
N-tert-butyl-6-(2,4-difluorophenoxy)-5-(8-methyl-1-oxo-2H-pyrrolo[1,2-a]pyrazin-6-yl)pyridine-3-sulfonamide
CID 139341726
6-(2,4-difluorophenoxy)-N,N-dimethyl-5-(8-methyl-1-oxo-2H-pyrrolo[1,2-a]pyrazin-6-yl)pyridine-3-sulfonamide
CID 139341727
4-[5-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]-2-phenoxyphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 71621707
US10626112, Example 224
CID 122685628
US10626112, Example 223
CID 122685825
US10626112, Example 89
CID 122696009
US10626112, Example 90
CID 122696010

Frequently Asked Questions

What is the IUPAC name of 1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide (CID 122696016) is 1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide is O=C(NCc1ccnc(-c2ccc(OC(F)(F)F)cc2)c1)C1CCCN1S(=O)(=O)c1cc2cc(F)ccc2o1.
What is the InChIKey of 1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is PELISNKGVSLGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F4N3O5S/c27-19-5-8-23-18(13-19)14-24(37-23)39(35,36)33-11-1-2-22(33)25(34)32-15-16-9-10-31-21(12-16)17-3-6-20(7-4-17)38-26(28,29)30/h3-10,12-14,22H,1-2,11,15H2,(H,32,34).
What are the key properties of 1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 563.53 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 122696016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).