2-[4-(3,4-difluorophenyl)-3-oxopyrazin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide

C20H17F2N3O3S — CID 18579565

IUPAC2-[4-(3,4-difluorophenyl)-3-oxopyrazin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CSc2nccn(-c3ccc(F)c(F)c3)c2=O)cc1
InChIInChI=1S/C20H17F2N3O3S/c1-28-15-5-2-13(3-6-15)11-24-18(26)12-29-19-20(27)25(9-8-23-19)14-4-7-16(21)17(22)10-14/h2-10H,11-12H2,1H3,(H,24,26)
InChIKeyAPPZTGFVKHCGTJ-UHFFFAOYSA-N
MW417.44 g/mol
LogP2.93
Rot. Bonds7

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

2-[4-(3,4-difluorophenyl)-3-oxopyrazin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide (PubChem CID 18579565) has the molecular formula C20H17F2N3O3S and a molecular weight of 417.44 g/mol. Its IUPAC name is 2-[4-(3,4-difluorophenyl)-3-oxopyrazin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[4-(3,4-difluorophenyl)-3-oxopyrazin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide
PubChem CID18579565
Molecular FormulaC20H17F2N3O3S
Molecular Weight417.44 g/mol
Exact Mass417.10
IUPAC Name2-[4-(3,4-difluorophenyl)-3-oxopyrazin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CSc2nccn(-c3ccc(F)c(F)c3)c2=O)cc1
InChIInChI=1S/C20H17F2N3O3S/c1-28-15-5-2-13(3-6-15)11-24-18(26)12-29-19-20(27)25(9-8-23-19)14-4-7-16(21)17(22)10-14/h2-10H,11-12H2,1H3,(H,24,26)
InChIKeyAPPZTGFVKHCGTJ-UHFFFAOYSA-N
XLogP2.93
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-difluorophenyl)-3-oxopyrazin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[4-(3,4-difluorophenyl)-3-oxopyrazin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide (CID 18579565) is 2-[4-(3,4-difluorophenyl)-3-oxopyrazin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[4-(3,4-difluorophenyl)-3-oxopyrazin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[4-(3,4-difluorophenyl)-3-oxopyrazin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide is COc1ccc(CNC(=O)CSc2nccn(-c3ccc(F)c(F)c3)c2=O)cc1.
What is the InChIKey of 2-[4-(3,4-difluorophenyl)-3-oxopyrazin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide?
The InChIKey is APPZTGFVKHCGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N3O3S/c1-28-15-5-2-13(3-6-15)11-24-18(26)12-29-19-20(27)25(9-8-23-19)14-4-7-16(21)17(22)10-14/h2-10H,11-12H2,1H3,(H,24,26).
What are the key properties of 2-[4-(3,4-difluorophenyl)-3-oxopyrazin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide?
2-[4-(3,4-difluorophenyl)-3-oxopyrazin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide has a molecular weight of 417.44 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-difluorophenyl)-3-oxopyrazin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 18579565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).