N-(4-bromo-2-fluorophenyl)-2-[[(4S)-5-cyano-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide

C21H17BrFN3O2S2 — CID 126331434

IUPACN-(4-bromo-2-fluorophenyl)-2-[[(4S)-5-cyano-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
SMILESCSc1ccc([C@@H]2CC(=O)NC(SCC(=O)Nc3ccc(Br)cc3F)=C2C#N)cc1
InChIInChI=1S/C21H17BrFN3O2S2/c1-29-14-5-2-12(3-6-14)15-9-19(27)26-21(16(15)10-24)30-11-20(28)25-18-7-4-13(22)8-17(18)23/h2-8,15H,9,11H2,1H3,(H,25,28)(H,26,27)/t15-/m0/s1
InChIKeyXOFVSCOPQXATFT-HNNXBMFYSA-N
MW506.42 g/mol
LogP5.02
Rot. Bonds6

About N-(4-bromo-2-fluorophenyl)-2-[[(4S)-5-cyano-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide

N-(4-bromo-2-fluorophenyl)-2-[[(4S)-5-cyano-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide (PubChem CID 126331434) has the molecular formula C21H17BrFN3O2S2 and a molecular weight of 506.42 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-2-[[(4S)-5-cyano-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-2-[[(4S)-5-cyano-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
PubChem CID126331434
Molecular FormulaC21H17BrFN3O2S2
Molecular Weight506.42 g/mol
Exact Mass504.99
IUPAC NameN-(4-bromo-2-fluorophenyl)-2-[[(4S)-5-cyano-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
SMILESCSc1ccc([C@@H]2CC(=O)NC(SCC(=O)Nc3ccc(Br)cc3F)=C2C#N)cc1
InChIInChI=1S/C21H17BrFN3O2S2/c1-29-14-5-2-12(3-6-14)15-9-19(27)26-21(16(15)10-24)30-11-20(28)25-18-7-4-13(22)8-17(18)23/h2-8,15H,9,11H2,1H3,(H,25,28)(H,26,27)/t15-/m0/s1
InChIKeyXOFVSCOPQXATFT-HNNXBMFYSA-N
XLogP5.02
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.42
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(4-bromo-2-fluorophenyl)-2-[[(4S)-5-cyano-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-bromo-2-(trifluoromethyl)phenyl]-2-[[(4R)-5-cyano-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 126316095
N-(2-bromo-4-methylphenyl)-2-[[(4R)-5-cyano-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 126324127
N-(4-bromo-2-methylphenyl)-2-[[(4R)-4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 126321663
N-(4-bromo-2-chlorophenyl)-2-[[(4R)-5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 988803
2-[[(4S)-4-(3-bromophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 126320905
2-[[(4R)-5-cyano-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 126329030
N-[4-bromo-2-(trifluoromethyl)phenyl]-2-[[(4R)-5-cyano-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 126331061
2-[[(4S)-5-cyano-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 126311054
N-(4-bromo-2-methylphenyl)-2-[[(4S)-5-cyano-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 126324207
N-(4-bromo-2-methylphenyl)-2-[[(4R)-5-cyano-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 126324205
2-[[(4S)-5-cyano-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 126338701
2-[[(4S)-4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 126318687

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-2-[[(4S)-5-cyano-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-2-[[(4S)-5-cyano-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide (CID 126331434) is N-(4-bromo-2-fluorophenyl)-2-[[(4S)-5-cyano-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-2-[[(4S)-5-cyano-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-2-[[(4S)-5-cyano-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide is CSc1ccc([C@@H]2CC(=O)NC(SCC(=O)Nc3ccc(Br)cc3F)=C2C#N)cc1.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-2-[[(4S)-5-cyano-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide?
The InChIKey is XOFVSCOPQXATFT-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H17BrFN3O2S2/c1-29-14-5-2-12(3-6-14)15-9-19(27)26-21(16(15)10-24)30-11-20(28)25-18-7-4-13(22)8-17(18)23/h2-8,15H,9,11H2,1H3,(H,25,28)(H,26,27)/t15-/m0/s1.
What are the key properties of N-(4-bromo-2-fluorophenyl)-2-[[(4S)-5-cyano-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide?
N-(4-bromo-2-fluorophenyl)-2-[[(4S)-5-cyano-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide has a molecular weight of 506.42 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-2-[[(4S)-5-cyano-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 126331434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).