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

C27H20FN3OS — CID 3133404

IUPAC2-[[3-cyano-6-(4-methylphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(4-fluorophenyl)acetamide
SMILESCc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)Nc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C27H20FN3OS/c1-18-7-9-20(10-8-18)25-15-23(19-5-3-2-4-6-19)24(16-29)27(31-25)33-17-26(32)30-22-13-11-21(28)12-14-22/h2-15H,17H2,1H3,(H,30,32)
InChIKeyOHRVVRFCMWBSCX-UHFFFAOYSA-N
MW453.54 g/mol
LogP6.47
Rot. Bonds6

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

2-[[3-cyano-6-(4-methylphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(4-fluorophenyl)acetamide (PubChem CID 3133404) has the molecular formula C27H20FN3OS and a molecular weight of 453.54 g/mol. Its IUPAC name is 2-[[3-cyano-6-(4-methylphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[3-cyano-6-(4-methylphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(4-fluorophenyl)acetamide
PubChem CID3133404
Molecular FormulaC27H20FN3OS
Molecular Weight453.54 g/mol
Exact Mass453.13
IUPAC Name2-[[3-cyano-6-(4-methylphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(4-fluorophenyl)acetamide
SMILESCc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)Nc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C27H20FN3OS/c1-18-7-9-20(10-8-18)25-15-23(19-5-3-2-4-6-19)24(16-29)27(31-25)33-17-26(32)30-22-13-11-21(28)12-14-22/h2-15H,17H2,1H3,(H,30,32)
InChIKeyOHRVVRFCMWBSCX-UHFFFAOYSA-N
XLogP6.47
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.54
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 3165904
N-(4-chlorophenyl)-2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetamide
CID 3165492
3-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(4-fluorophenyl)propanamide
CID 23746064
2-[[3-cyano-6-(4-methoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 3127725
N-(4-bromophenyl)-2-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]acetamide
CID 3128693
N-(4-chloro-3-nitrophenyl)-2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetamide
CID 3127712
2-[[3-cyano-6-[4-[3-[[2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]acetyl]amino]phenyl]phenyl]-4-phenyl-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 123804859
2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide
CID 25045791
2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3,5-dichlorophenyl)acetamide
CID 3123147
2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 3119165
2-[[3-cyano-6-(4-methoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 3118129
ethyl 4-[[2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]acetyl]amino]benzoate
CID 3166823

Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-6-(4-methylphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[[3-cyano-6-(4-methylphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(4-fluorophenyl)acetamide (CID 3133404) is 2-[[3-cyano-6-(4-methylphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[3-cyano-6-(4-methylphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[[3-cyano-6-(4-methylphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(4-fluorophenyl)acetamide is Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)Nc3ccc(F)cc3)n2)cc1.
What is the InChIKey of 2-[[3-cyano-6-(4-methylphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(4-fluorophenyl)acetamide?
The InChIKey is OHRVVRFCMWBSCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20FN3OS/c1-18-7-9-20(10-8-18)25-15-23(19-5-3-2-4-6-19)24(16-29)27(31-25)33-17-26(32)30-22-13-11-21(28)12-14-22/h2-15H,17H2,1H3,(H,30,32).
What are the key properties of 2-[[3-cyano-6-(4-methylphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(4-fluorophenyl)acetamide?
2-[[3-cyano-6-(4-methylphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(4-fluorophenyl)acetamide has a molecular weight of 453.54 g/mol, XLogP of 6.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-6-(4-methylphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 3133404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).