4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(3-fluoro-5-methylsulfonylphenyl)methyl]benzamide

C24H24F2N4O4S — CID 118045838

IUPAC4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(3-fluoro-5-methylsulfonylphenyl)methyl]benzamide
SMILESCS(=O)(=O)c1cc(F)cc(CNC(=O)c2ccc(-c3nc(C4CCOCC4)cnc3N)cc2F)c1
InChIInChI=1S/C24H24F2N4O4S/c1-35(32,33)18-9-14(8-17(25)11-18)12-29-24(31)19-3-2-16(10-20(19)26)22-23(27)28-13-21(30-22)15-4-6-34-7-5-15/h2-3,8-11,13,15H,4-7,12H2,1H3,(H2,27,28)(H,29,31)
InChIKeyPRXFAHOBHVADJM-UHFFFAOYSA-N
MW502.54 g/mol
LogP3.23
Rot. Bonds6

About 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(3-fluoro-5-methylsulfonylphenyl)methyl]benzamide

4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(3-fluoro-5-methylsulfonylphenyl)methyl]benzamide (PubChem CID 118045838) has the molecular formula C24H24F2N4O4S and a molecular weight of 502.54 g/mol. Its IUPAC name is 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(3-fluoro-5-methylsulfonylphenyl)methyl]benzamide.

Molecular Properties

Compound Name4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(3-fluoro-5-methylsulfonylphenyl)methyl]benzamide
PubChem CID118045838
Molecular FormulaC24H24F2N4O4S
Molecular Weight502.54 g/mol
Exact Mass502.15
IUPAC Name4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(3-fluoro-5-methylsulfonylphenyl)methyl]benzamide
SMILESCS(=O)(=O)c1cc(F)cc(CNC(=O)c2ccc(-c3nc(C4CCOCC4)cnc3N)cc2F)c1
InChIInChI=1S/C24H24F2N4O4S/c1-35(32,33)18-9-14(8-17(25)11-18)12-29-24(31)19-3-2-16(10-20(19)26)22-23(27)28-13-21(30-22)15-4-6-34-7-5-15/h2-3,8-11,13,15H,4-7,12H2,1H3,(H2,27,28)(H,29,31)
InChIKeyPRXFAHOBHVADJM-UHFFFAOYSA-N
XLogP3.23
TPSA124.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.54
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(3-fluoro-5-methylsulfonylphenyl)methyl]benzamide?
The IUPAC name of 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(3-fluoro-5-methylsulfonylphenyl)methyl]benzamide (CID 118045838) is 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(3-fluoro-5-methylsulfonylphenyl)methyl]benzamide.
What is the SMILES notation for 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(3-fluoro-5-methylsulfonylphenyl)methyl]benzamide?
The canonical SMILES for 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(3-fluoro-5-methylsulfonylphenyl)methyl]benzamide is CS(=O)(=O)c1cc(F)cc(CNC(=O)c2ccc(-c3nc(C4CCOCC4)cnc3N)cc2F)c1.
What is the InChIKey of 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(3-fluoro-5-methylsulfonylphenyl)methyl]benzamide?
The InChIKey is PRXFAHOBHVADJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N4O4S/c1-35(32,33)18-9-14(8-17(25)11-18)12-29-24(31)19-3-2-16(10-20(19)26)22-23(27)28-13-21(30-22)15-4-6-34-7-5-15/h2-3,8-11,13,15H,4-7,12H2,1H3,(H2,27,28)(H,29,31).
What are the key properties of 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(3-fluoro-5-methylsulfonylphenyl)methyl]benzamide?
4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(3-fluoro-5-methylsulfonylphenyl)methyl]benzamide has a molecular weight of 502.54 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(3-fluoro-5-methylsulfonylphenyl)methyl]benzamide is sourced from PubChem (CID 118045838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).