3-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2-fluorophenyl)propanamide

C22H18FN3OS — CID 23861496

IUPAC3-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2-fluorophenyl)propanamide
SMILESCc1ccc(-c2ccc(C#N)c(SCCC(=O)Nc3ccccc3F)n2)cc1
InChIInChI=1S/C22H18FN3OS/c1-15-6-8-16(9-7-15)19-11-10-17(14-24)22(26-19)28-13-12-21(27)25-20-5-3-2-4-18(20)23/h2-11H,12-13H2,1H3,(H,25,27)
InChIKeyJVUBDLPUUYKXNY-UHFFFAOYSA-N
MW391.47 g/mol
LogP5.19
Rot. Bonds6

About 3-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2-fluorophenyl)propanamide

3-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2-fluorophenyl)propanamide (PubChem CID 23861496) has the molecular formula C22H18FN3OS and a molecular weight of 391.47 g/mol. Its IUPAC name is 3-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2-fluorophenyl)propanamide.

Molecular Properties

Compound Name3-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2-fluorophenyl)propanamide
PubChem CID23861496
Molecular FormulaC22H18FN3OS
Molecular Weight391.47 g/mol
Exact Mass391.12
IUPAC Name3-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2-fluorophenyl)propanamide
SMILESCc1ccc(-c2ccc(C#N)c(SCCC(=O)Nc3ccccc3F)n2)cc1
InChIInChI=1S/C22H18FN3OS/c1-15-6-8-16(9-7-15)19-11-10-17(14-24)22(26-19)28-13-12-21(27)25-20-5-3-2-4-18(20)23/h2-11H,12-13H2,1H3,(H,25,27)
InChIKeyJVUBDLPUUYKXNY-UHFFFAOYSA-N
XLogP5.19
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.47
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2-ethoxyphenyl)propanamide
CID 23917303
3-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-naphthalen-1-ylpropanamide
CID 23917274
3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N-(6-methyl-2-pyridinyl)propanamide
CID 23889380
N-(4-chlorophenyl)-3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]propanamide
CID 23917223
ethyl 4-[3-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanoylamino]benzoate
CID 23833061
N-(4-acetamidophenyl)-3-[[6-(4-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]propanamide
CID 23804302
N-(4-bromophenyl)-3-[[6-(4-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]propanamide
CID 23945159
3-[[6-(4-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
CID 23973384
2-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N-(2-methylphenyl)acetamide
CID 46265776
3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N-naphthalen-2-ylpropanamide
CID 23833065
3-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(2-methylphenyl)propanamide
CID 23775179
3-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]propanoic acid
CID 19059695

Frequently Asked Questions

What is the IUPAC name of 3-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2-fluorophenyl)propanamide?
The IUPAC name of 3-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2-fluorophenyl)propanamide (CID 23861496) is 3-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2-fluorophenyl)propanamide.
What is the SMILES notation for 3-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2-fluorophenyl)propanamide?
The canonical SMILES for 3-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2-fluorophenyl)propanamide is Cc1ccc(-c2ccc(C#N)c(SCCC(=O)Nc3ccccc3F)n2)cc1.
What is the InChIKey of 3-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2-fluorophenyl)propanamide?
The InChIKey is JVUBDLPUUYKXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3OS/c1-15-6-8-16(9-7-15)19-11-10-17(14-24)22(26-19)28-13-12-21(27)25-20-5-3-2-4-18(20)23/h2-11H,12-13H2,1H3,(H,25,27).
What are the key properties of 3-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2-fluorophenyl)propanamide?
3-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2-fluorophenyl)propanamide has a molecular weight of 391.47 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(2-fluorophenyl)propanamide is sourced from PubChem (CID 23861496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).