1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-2,5-dihydropyrrole-2-carboxamide

C26H19F4N3O4S — CID 122696046

IUPAC1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-2,5-dihydropyrrole-2-carboxamide
SMILESO=C(NCc1ccnc(-c2ccc(C(F)(F)F)cc2)c1)C1C=CCN1S(=O)(=O)c1cc2cc(F)ccc2o1
InChIInChI=1S/C26H19F4N3O4S/c27-20-7-8-23-18(13-20)14-24(37-23)38(35,36)33-11-1-2-22(33)25(34)32-15-16-9-10-31-21(12-16)17-3-5-19(6-4-17)26(28,29)30/h1-10,12-14,22H,11,15H2,(H,32,34)
InChIKeyBYUXRLOBKXUPDZ-UHFFFAOYSA-N
MW545.51 g/mol
LogP4.90
Rot. Bonds6

About 1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-2,5-dihydropyrrole-2-carboxamide

1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-2,5-dihydropyrrole-2-carboxamide (PubChem CID 122696046) has the molecular formula C26H19F4N3O4S and a molecular weight of 545.51 g/mol. Its IUPAC name is 1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-2,5-dihydropyrrole-2-carboxamide.

Molecular Properties

Compound Name1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-2,5-dihydropyrrole-2-carboxamide
PubChem CID122696046
Molecular FormulaC26H19F4N3O4S
Molecular Weight545.51 g/mol
Exact Mass545.10
IUPAC Name1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-2,5-dihydropyrrole-2-carboxamide
SMILESO=C(NCc1ccnc(-c2ccc(C(F)(F)F)cc2)c1)C1C=CCN1S(=O)(=O)c1cc2cc(F)ccc2o1
InChIInChI=1S/C26H19F4N3O4S/c27-20-7-8-23-18(13-20)14-24(37-23)38(35,36)33-11-1-2-22(33)25(34)32-15-16-9-10-31-21(12-16)17-3-5-19(6-4-17)26(28,29)30/h1-10,12-14,22H,11,15H2,(H,32,34)
InChIKeyBYUXRLOBKXUPDZ-UHFFFAOYSA-N
XLogP4.90
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.51
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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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-((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
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
US10626112, Example 224
CID 122685628
US10626112, Example 223
CID 122685825
US10626112, Example 89
CID 122696009
US10626112, Example 90
CID 122696010
US10626112, Example 128
CID 122696014
US10626112, Example 129
CID 122696016
US10626112, Example 88
CID 122696038

Frequently Asked Questions

What is the IUPAC name of 1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-2,5-dihydropyrrole-2-carboxamide?
The IUPAC name of 1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-2,5-dihydropyrrole-2-carboxamide (CID 122696046) is 1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-2,5-dihydropyrrole-2-carboxamide.
What is the SMILES notation for 1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-2,5-dihydropyrrole-2-carboxamide?
The canonical SMILES for 1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-2,5-dihydropyrrole-2-carboxamide is O=C(NCc1ccnc(-c2ccc(C(F)(F)F)cc2)c1)C1C=CCN1S(=O)(=O)c1cc2cc(F)ccc2o1.
What is the InChIKey of 1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-2,5-dihydropyrrole-2-carboxamide?
The InChIKey is BYUXRLOBKXUPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F4N3O4S/c27-20-7-8-23-18(13-20)14-24(37-23)38(35,36)33-11-1-2-22(33)25(34)32-15-16-9-10-31-21(12-16)17-3-5-19(6-4-17)26(28,29)30/h1-10,12-14,22H,11,15H2,(H,32,34).
What are the key properties of 1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-2,5-dihydropyrrole-2-carboxamide?
1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-2,5-dihydropyrrole-2-carboxamide has a molecular weight of 545.51 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-2,5-dihydropyrrole-2-carboxamide is sourced from PubChem (CID 122696046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).