2-[[5-[2-(4-bromophenyl)-2-oxoethyl]-3-cyano-4,6-dimethyl-2-pyridinyl]sulfanyl]-N-(4-fluorophenyl)acetamide

C24H19BrFN3O2S — CID 1025062

IUPAC2-[[5-[2-(4-bromophenyl)-2-oxoethyl]-3-cyano-4,6-dimethyl-2-pyridinyl]sulfanyl]-N-(4-fluorophenyl)acetamide
SMILESCc1nc(SCC(=O)Nc2ccc(F)cc2)c(C#N)c(C)c1CC(=O)c1ccc(Br)cc1
InChIInChI=1S/C24H19BrFN3O2S/c1-14-20(11-22(30)16-3-5-17(25)6-4-16)15(2)28-24(21(14)12-27)32-13-23(31)29-19-9-7-18(26)8-10-19/h3-10H,11,13H2,1-2H3,(H,29,31)
InChIKeyJMAFOPUOSLOMFZ-UHFFFAOYSA-N
MW512.40 g/mol
LogP5.63
Rot. Bonds7

About 2-[[5-[2-(4-bromophenyl)-2-oxoethyl]-3-cyano-4,6-dimethyl-2-pyridinyl]sulfanyl]-N-(4-fluorophenyl)acetamide

2-[[5-[2-(4-bromophenyl)-2-oxoethyl]-3-cyano-4,6-dimethyl-2-pyridinyl]sulfanyl]-N-(4-fluorophenyl)acetamide (PubChem CID 1025062) has the molecular formula C24H19BrFN3O2S and a molecular weight of 512.40 g/mol. Its IUPAC name is 2-[[5-[2-(4-bromophenyl)-2-oxoethyl]-3-cyano-4,6-dimethyl-2-pyridinyl]sulfanyl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-[2-(4-bromophenyl)-2-oxoethyl]-3-cyano-4,6-dimethyl-2-pyridinyl]sulfanyl]-N-(4-fluorophenyl)acetamide
PubChem CID1025062
Molecular FormulaC24H19BrFN3O2S
Molecular Weight512.40 g/mol
Exact Mass511.04
IUPAC Name2-[[5-[2-(4-bromophenyl)-2-oxoethyl]-3-cyano-4,6-dimethyl-2-pyridinyl]sulfanyl]-N-(4-fluorophenyl)acetamide
SMILESCc1nc(SCC(=O)Nc2ccc(F)cc2)c(C#N)c(C)c1CC(=O)c1ccc(Br)cc1
InChIInChI=1S/C24H19BrFN3O2S/c1-14-20(11-22(30)16-3-5-17(25)6-4-16)15(2)28-24(21(14)12-27)32-13-23(31)29-19-9-7-18(26)8-10-19/h3-10H,11,13H2,1-2H3,(H,29,31)
InChIKeyJMAFOPUOSLOMFZ-UHFFFAOYSA-N
XLogP5.63
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.40
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-(4-bromophenyl)-2-oxoethyl]-3-cyano-4,6-dimethyl-2-pyridinyl]sulfanyl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[[5-[2-(4-bromophenyl)-2-oxoethyl]-3-cyano-4,6-dimethyl-2-pyridinyl]sulfanyl]-N-(4-fluorophenyl)acetamide (CID 1025062) is 2-[[5-[2-(4-bromophenyl)-2-oxoethyl]-3-cyano-4,6-dimethyl-2-pyridinyl]sulfanyl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[5-[2-(4-bromophenyl)-2-oxoethyl]-3-cyano-4,6-dimethyl-2-pyridinyl]sulfanyl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[[5-[2-(4-bromophenyl)-2-oxoethyl]-3-cyano-4,6-dimethyl-2-pyridinyl]sulfanyl]-N-(4-fluorophenyl)acetamide is Cc1nc(SCC(=O)Nc2ccc(F)cc2)c(C#N)c(C)c1CC(=O)c1ccc(Br)cc1.
What is the InChIKey of 2-[[5-[2-(4-bromophenyl)-2-oxoethyl]-3-cyano-4,6-dimethyl-2-pyridinyl]sulfanyl]-N-(4-fluorophenyl)acetamide?
The InChIKey is JMAFOPUOSLOMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrFN3O2S/c1-14-20(11-22(30)16-3-5-17(25)6-4-16)15(2)28-24(21(14)12-27)32-13-23(31)29-19-9-7-18(26)8-10-19/h3-10H,11,13H2,1-2H3,(H,29,31).
What are the key properties of 2-[[5-[2-(4-bromophenyl)-2-oxoethyl]-3-cyano-4,6-dimethyl-2-pyridinyl]sulfanyl]-N-(4-fluorophenyl)acetamide?
2-[[5-[2-(4-bromophenyl)-2-oxoethyl]-3-cyano-4,6-dimethyl-2-pyridinyl]sulfanyl]-N-(4-fluorophenyl)acetamide has a molecular weight of 512.40 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-(4-bromophenyl)-2-oxoethyl]-3-cyano-4,6-dimethyl-2-pyridinyl]sulfanyl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 1025062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).