2-[4-(3,4-difluorophenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(3,5-dimethylphenyl)acetamide

C20H17F2N3O2S — CID 7386679

IUPAC2-[4-(3,4-difluorophenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(3,5-dimethylphenyl)acetamide
SMILESCc1cc(C)cc(NC(=O)CSc2nccn(-c3ccc(F)c(F)c3)c2=O)c1
InChIInChI=1S/C20H17F2N3O2S/c1-12-7-13(2)9-14(8-12)24-18(26)11-28-19-20(27)25(6-5-23-19)15-3-4-16(21)17(22)10-15/h3-10H,11H2,1-2H3,(H,24,26)
InChIKeyYPFYGBSNFKQFOV-UHFFFAOYSA-N
MW401.44 g/mol
LogP3.86
Rot. Bonds5

About 2-[4-(3,4-difluorophenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(3,5-dimethylphenyl)acetamide

2-[4-(3,4-difluorophenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(3,5-dimethylphenyl)acetamide (PubChem CID 7386679) has the molecular formula C20H17F2N3O2S and a molecular weight of 401.44 g/mol. Its IUPAC name is 2-[4-(3,4-difluorophenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(3,5-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-(3,4-difluorophenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(3,5-dimethylphenyl)acetamide
PubChem CID7386679
Molecular FormulaC20H17F2N3O2S
Molecular Weight401.44 g/mol
Exact Mass401.10
IUPAC Name2-[4-(3,4-difluorophenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(3,5-dimethylphenyl)acetamide
SMILESCc1cc(C)cc(NC(=O)CSc2nccn(-c3ccc(F)c(F)c3)c2=O)c1
InChIInChI=1S/C20H17F2N3O2S/c1-12-7-13(2)9-14(8-12)24-18(26)11-28-19-20(27)25(6-5-23-19)15-3-4-16(21)17(22)10-15/h3-10H,11H2,1-2H3,(H,24,26)
InChIKeyYPFYGBSNFKQFOV-UHFFFAOYSA-N
XLogP3.86
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-difluorophenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(3,5-dimethylphenyl)acetamide?
The IUPAC name of 2-[4-(3,4-difluorophenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(3,5-dimethylphenyl)acetamide (CID 7386679) is 2-[4-(3,4-difluorophenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(3,5-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[4-(3,4-difluorophenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(3,5-dimethylphenyl)acetamide?
The canonical SMILES for 2-[4-(3,4-difluorophenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(3,5-dimethylphenyl)acetamide is Cc1cc(C)cc(NC(=O)CSc2nccn(-c3ccc(F)c(F)c3)c2=O)c1.
What is the InChIKey of 2-[4-(3,4-difluorophenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(3,5-dimethylphenyl)acetamide?
The InChIKey is YPFYGBSNFKQFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N3O2S/c1-12-7-13(2)9-14(8-12)24-18(26)11-28-19-20(27)25(6-5-23-19)15-3-4-16(21)17(22)10-15/h3-10H,11H2,1-2H3,(H,24,26).
What are the key properties of 2-[4-(3,4-difluorophenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(3,5-dimethylphenyl)acetamide?
2-[4-(3,4-difluorophenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(3,5-dimethylphenyl)acetamide has a molecular weight of 401.44 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-difluorophenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(3,5-dimethylphenyl)acetamide is sourced from PubChem (CID 7386679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).