4-(5-ethylthiophen-2-yl)-6-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-N-methylsulfonyl-2-oxo-1H-pyridine-3-carboxamide

C23H22F4N2O5S2 — CID 129050965

IUPAC4-(5-ethylthiophen-2-yl)-6-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-N-methylsulfonyl-2-oxo-1H-pyridine-3-carboxamide
SMILESCCc1ccc(-c2cc(-c3ccc(OCCCC(F)(F)F)cc3F)[nH]c(=O)c2C(=O)NS(C)(=O)=O)s1
InChIInChI=1S/C23H22F4N2O5S2/c1-3-14-6-8-19(35-14)16-12-18(28-21(30)20(16)22(31)29-36(2,32)33)15-7-5-13(11-17(15)24)34-10-4-9-23(25,26)27/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyXIWLDWQCWYXSTA-UHFFFAOYSA-N
MW546.56 g/mol
LogP4.88
Rot. Bonds9

About 4-(5-ethylthiophen-2-yl)-6-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-N-methylsulfonyl-2-oxo-1H-pyridine-3-carboxamide

4-(5-ethylthiophen-2-yl)-6-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-N-methylsulfonyl-2-oxo-1H-pyridine-3-carboxamide (PubChem CID 129050965) has the molecular formula C23H22F4N2O5S2 and a molecular weight of 546.56 g/mol. Its IUPAC name is 4-(5-ethylthiophen-2-yl)-6-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-N-methylsulfonyl-2-oxo-1H-pyridine-3-carboxamide.

Molecular Properties

Compound Name4-(5-ethylthiophen-2-yl)-6-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-N-methylsulfonyl-2-oxo-1H-pyridine-3-carboxamide
PubChem CID129050965
Molecular FormulaC23H22F4N2O5S2
Molecular Weight546.56 g/mol
Exact Mass546.09
IUPAC Name4-(5-ethylthiophen-2-yl)-6-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-N-methylsulfonyl-2-oxo-1H-pyridine-3-carboxamide
SMILESCCc1ccc(-c2cc(-c3ccc(OCCCC(F)(F)F)cc3F)[nH]c(=O)c2C(=O)NS(C)(=O)=O)s1
InChIInChI=1S/C23H22F4N2O5S2/c1-3-14-6-8-19(35-14)16-12-18(28-21(30)20(16)22(31)29-36(2,32)33)15-7-5-13(11-17(15)24)34-10-4-9-23(25,26)27/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyXIWLDWQCWYXSTA-UHFFFAOYSA-N
XLogP4.88
TPSA105.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.56
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(5-ethyl-1,3-thiazol-2-yl)-6-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-N-methylsulfonyl-2-oxo-1H-pyridine-3-carboxamide
CID 129050959
6-(4-butoxy-2-fluorophenyl)-4-(5-ethylthiophen-2-yl)-2-oxo-N-[4-(trifluoromethoxy)phenyl]-1H-pyridine-3-carboxamide
CID 129064543
4-(5-ethylthiophen-2-yl)-6-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-3-(5-oxo-1H-tetrazol-4-yl)-1H-pyridin-2-one
CID 137179230
N-cyclopropylsulfonyl-4-(5-cyclopropyl-1,3-thiazol-2-yl)-6-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-2-oxo-1H-pyridine-3-carboxamide
CID 129050907
N,N'-diamino-4-(5-ethylthiophen-2-yl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridine-3-carboximidamide
CID 137279792
N,N'-diamino-4-(5-ethylthiophen-2-yl)-2-oxo-6-[4-(6,6,6-trifluorohexoxy)phenyl]-1H-pyridine-3-carboximidamide
CID 137279872
4-(5-ethylthiophen-2-yl)-3-(5-hydroxy-2,5-dihydrotetrazol-1-yl)-6-[4-(6,6,6-trifluorohexoxy)phenyl]-1H-pyridin-2-one
CID 134332674
3-amino-1-(5-ethylthiophen-2-yl)-4,4,4-trifluoro-3-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]butan-1-one
CID 129050938
N'-amino-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)-2-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide
CID 144977540
N-(4-methoxyphenyl)-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridine-3-carboxamide
CID 129050899
6-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenyl]-4-(4-methylphenyl)-3-(5-oxo-1H-tetrazol-4-yl)-1H-pyridin-2-one
CID 137179208
N,N'-diamino-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridine-3-carboximidamide
CID 137279850

Frequently Asked Questions

What is the IUPAC name of 4-(5-ethylthiophen-2-yl)-6-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-N-methylsulfonyl-2-oxo-1H-pyridine-3-carboxamide?
The IUPAC name of 4-(5-ethylthiophen-2-yl)-6-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-N-methylsulfonyl-2-oxo-1H-pyridine-3-carboxamide (CID 129050965) is 4-(5-ethylthiophen-2-yl)-6-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-N-methylsulfonyl-2-oxo-1H-pyridine-3-carboxamide.
What is the SMILES notation for 4-(5-ethylthiophen-2-yl)-6-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-N-methylsulfonyl-2-oxo-1H-pyridine-3-carboxamide?
The canonical SMILES for 4-(5-ethylthiophen-2-yl)-6-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-N-methylsulfonyl-2-oxo-1H-pyridine-3-carboxamide is CCc1ccc(-c2cc(-c3ccc(OCCCC(F)(F)F)cc3F)[nH]c(=O)c2C(=O)NS(C)(=O)=O)s1.
What is the InChIKey of 4-(5-ethylthiophen-2-yl)-6-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-N-methylsulfonyl-2-oxo-1H-pyridine-3-carboxamide?
The InChIKey is XIWLDWQCWYXSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F4N2O5S2/c1-3-14-6-8-19(35-14)16-12-18(28-21(30)20(16)22(31)29-36(2,32)33)15-7-5-13(11-17(15)24)34-10-4-9-23(25,26)27/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,28,30)(H,29,31).
What are the key properties of 4-(5-ethylthiophen-2-yl)-6-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-N-methylsulfonyl-2-oxo-1H-pyridine-3-carboxamide?
4-(5-ethylthiophen-2-yl)-6-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-N-methylsulfonyl-2-oxo-1H-pyridine-3-carboxamide has a molecular weight of 546.56 g/mol, XLogP of 4.88, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-ethylthiophen-2-yl)-6-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-N-methylsulfonyl-2-oxo-1H-pyridine-3-carboxamide is sourced from PubChem (CID 129050965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).