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

C22H21F4N3O5S2 — CID 129050959

IUPAC4-(5-ethyl-1,3-thiazol-2-yl)-6-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-N-methylsulfonyl-2-oxo-1H-pyridine-3-carboxamide
SMILESCCc1cnc(-c2cc(-c3ccc(OCCCC(F)(F)F)cc3F)[nH]c(=O)c2C(=O)NS(C)(=O)=O)s1
InChIInChI=1S/C22H21F4N3O5S2/c1-3-13-11-27-21(35-13)15-10-17(28-19(30)18(15)20(31)29-36(2,32)33)14-6-5-12(9-16(14)23)34-8-4-7-22(24,25)26/h5-6,9-11H,3-4,7-8H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyFDTIKZSEHPULRV-UHFFFAOYSA-N
MW547.55 g/mol
LogP4.28
Rot. Bonds9

About 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

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 (PubChem CID 129050959) has the molecular formula C22H21F4N3O5S2 and a molecular weight of 547.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(5-ethyl-1,3-thiazol-2-yl)-6-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-N-methylsulfonyl-2-oxo-1H-pyridine-3-carboxamide
PubChem CID129050959
Molecular FormulaC22H21F4N3O5S2
Molecular Weight547.55 g/mol
Exact Mass547.09
IUPAC Name4-(5-ethyl-1,3-thiazol-2-yl)-6-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-N-methylsulfonyl-2-oxo-1H-pyridine-3-carboxamide
SMILESCCc1cnc(-c2cc(-c3ccc(OCCCC(F)(F)F)cc3F)[nH]c(=O)c2C(=O)NS(C)(=O)=O)s1
InChIInChI=1S/C22H21F4N3O5S2/c1-3-13-11-27-21(35-13)15-10-17(28-19(30)18(15)20(31)29-36(2,32)33)14-6-5-12(9-16(14)23)34-8-4-7-22(24,25)26/h5-6,9-11H,3-4,7-8H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyFDTIKZSEHPULRV-UHFFFAOYSA-N
XLogP4.28
TPSA118.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.55
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1cnc(-c2cc(-c3ccc(OCCCC(F)(F)F)cc3F)[nH]c(=O)c2C(=O)NS(C)(=O)=O)s1.
What is the InChIKey of 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?
The InChIKey is FDTIKZSEHPULRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4N3O5S2/c1-3-13-11-27-21(35-13)15-10-17(28-19(30)18(15)20(31)29-36(2,32)33)14-6-5-12(9-16(14)23)34-8-4-7-22(24,25)26/h5-6,9-11H,3-4,7-8H2,1-2H3,(H,28,30)(H,29,31).
What are the key properties of 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?
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 has a molecular weight of 547.55 g/mol, XLogP of 4.28, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 129050959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).