N-(5-tert-butyl-2-methoxyphenyl)-2-[[5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide

C25H26FN3O3S — CID 22331792

IUPACN-(5-tert-butyl-2-methoxyphenyl)-2-[[5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
SMILESCOc1ccc(C(C)(C)C)cc1NC(=O)CSC1=C(C#N)C(c2ccccc2F)CC(=O)N1
InChIInChI=1S/C25H26FN3O3S/c1-25(2,3)15-9-10-21(32-4)20(11-15)28-23(31)14-33-24-18(13-27)17(12-22(30)29-24)16-7-5-6-8-19(16)26/h5-11,17H,12,14H2,1-4H3,(H,28,31)(H,29,30)
InChIKeyDCUPPLMIMFBUKM-UHFFFAOYSA-N
MW467.57 g/mol
LogP4.84
Rot. Bonds6

About N-(5-tert-butyl-2-methoxyphenyl)-2-[[5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide

N-(5-tert-butyl-2-methoxyphenyl)-2-[[5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide (PubChem CID 22331792) has the molecular formula C25H26FN3O3S and a molecular weight of 467.57 g/mol. Its IUPAC name is N-(5-tert-butyl-2-methoxyphenyl)-2-[[5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-tert-butyl-2-methoxyphenyl)-2-[[5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
PubChem CID22331792
Molecular FormulaC25H26FN3O3S
Molecular Weight467.57 g/mol
Exact Mass467.17
IUPAC NameN-(5-tert-butyl-2-methoxyphenyl)-2-[[5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
SMILESCOc1ccc(C(C)(C)C)cc1NC(=O)CSC1=C(C#N)C(c2ccccc2F)CC(=O)N1
InChIInChI=1S/C25H26FN3O3S/c1-25(2,3)15-9-10-21(32-4)20(11-15)28-23(31)14-33-24-18(13-27)17(12-22(30)29-24)16-7-5-6-8-19(16)26/h5-11,17H,12,14H2,1-4H3,(H,28,31)(H,29,30)
InChIKeyDCUPPLMIMFBUKM-UHFFFAOYSA-N
XLogP4.84
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(4S)-4-(3-chloro-4-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 126317281
N-(4-acetamidophenyl)-2-[[5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 3152591
N-(4-acetamidophenyl)-2-[[(4S)-5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 1080564
2-[[(4R)-5-cyano-4-(3,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 2138794
2-[[(4R)-5-cyano-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 2365611
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[(4S)-5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 42498078
2-[[(4R)-5-cyano-4-(2,3-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 1050739
2-[[(4S)-5-cyano-4-(3,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 2138797
methyl 2-[[5-cyano-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
CID 5095531
N-(3-chloro-4-methylphenyl)-2-[[5-cyano-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 3825255
methyl 2-[[2-[[(4S)-5-cyano-4-(3,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetyl]amino]benzoate
CID 42486030
2-[[(4S)-5-cyano-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 41316154

Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-2-methoxyphenyl)-2-[[5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide?
The IUPAC name of N-(5-tert-butyl-2-methoxyphenyl)-2-[[5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide (CID 22331792) is N-(5-tert-butyl-2-methoxyphenyl)-2-[[5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(5-tert-butyl-2-methoxyphenyl)-2-[[5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide?
The canonical SMILES for N-(5-tert-butyl-2-methoxyphenyl)-2-[[5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide is COc1ccc(C(C)(C)C)cc1NC(=O)CSC1=C(C#N)C(c2ccccc2F)CC(=O)N1.
What is the InChIKey of N-(5-tert-butyl-2-methoxyphenyl)-2-[[5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide?
The InChIKey is DCUPPLMIMFBUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O3S/c1-25(2,3)15-9-10-21(32-4)20(11-15)28-23(31)14-33-24-18(13-27)17(12-22(30)29-24)16-7-5-6-8-19(16)26/h5-11,17H,12,14H2,1-4H3,(H,28,31)(H,29,30).
What are the key properties of N-(5-tert-butyl-2-methoxyphenyl)-2-[[5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide?
N-(5-tert-butyl-2-methoxyphenyl)-2-[[5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide has a molecular weight of 467.57 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-2-methoxyphenyl)-2-[[5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 22331792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).