4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[2-hydroxy-1-(3-methylsulfonylphenyl)ethyl]benzamide

C25H27FN4O5S — CID 118045566

IUPAC4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[2-hydroxy-1-(3-methylsulfonylphenyl)ethyl]benzamide
SMILESCS(=O)(=O)c1cccc(C(CO)NC(=O)c2ccc(-c3nc(C4CCOCC4)cnc3N)cc2F)c1
InChIInChI=1S/C25H27FN4O5S/c1-36(33,34)18-4-2-3-16(11-18)22(14-31)30-25(32)19-6-5-17(12-20(19)26)23-24(27)28-13-21(29-23)15-7-9-35-10-8-15/h2-6,11-13,15,22,31H,7-10,14H2,1H3,(H2,27,28)(H,30,32)
InChIKeyZEDSXDAIXHGHOF-UHFFFAOYSA-N
MW514.58 g/mol
LogP2.63
Rot. Bonds7

About 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[2-hydroxy-1-(3-methylsulfonylphenyl)ethyl]benzamide

4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[2-hydroxy-1-(3-methylsulfonylphenyl)ethyl]benzamide (PubChem CID 118045566) has the molecular formula C25H27FN4O5S and a molecular weight of 514.58 g/mol. Its IUPAC name is 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[2-hydroxy-1-(3-methylsulfonylphenyl)ethyl]benzamide.

Molecular Properties

Compound Name4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[2-hydroxy-1-(3-methylsulfonylphenyl)ethyl]benzamide
PubChem CID118045566
Molecular FormulaC25H27FN4O5S
Molecular Weight514.58 g/mol
Exact Mass514.17
IUPAC Name4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[2-hydroxy-1-(3-methylsulfonylphenyl)ethyl]benzamide
SMILESCS(=O)(=O)c1cccc(C(CO)NC(=O)c2ccc(-c3nc(C4CCOCC4)cnc3N)cc2F)c1
InChIInChI=1S/C25H27FN4O5S/c1-36(33,34)18-4-2-3-16(11-18)22(14-31)30-25(32)19-6-5-17(12-20(19)26)23-24(27)28-13-21(29-23)15-7-9-35-10-8-15/h2-6,11-13,15,22,31H,7-10,14H2,1H3,(H2,27,28)(H,30,32)
InChIKeyZEDSXDAIXHGHOF-UHFFFAOYSA-N
XLogP2.63
TPSA144.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.58
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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-[2-hydroxy-1-(3-methylsulfonylphenyl)ethyl]benzamide?
The IUPAC name of 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[2-hydroxy-1-(3-methylsulfonylphenyl)ethyl]benzamide (CID 118045566) is 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[2-hydroxy-1-(3-methylsulfonylphenyl)ethyl]benzamide.
What is the SMILES notation for 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[2-hydroxy-1-(3-methylsulfonylphenyl)ethyl]benzamide?
The canonical SMILES for 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[2-hydroxy-1-(3-methylsulfonylphenyl)ethyl]benzamide is CS(=O)(=O)c1cccc(C(CO)NC(=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-[2-hydroxy-1-(3-methylsulfonylphenyl)ethyl]benzamide?
The InChIKey is ZEDSXDAIXHGHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O5S/c1-36(33,34)18-4-2-3-16(11-18)22(14-31)30-25(32)19-6-5-17(12-20(19)26)23-24(27)28-13-21(29-23)15-7-9-35-10-8-15/h2-6,11-13,15,22,31H,7-10,14H2,1H3,(H2,27,28)(H,30,32).
What are the key properties of 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[2-hydroxy-1-(3-methylsulfonylphenyl)ethyl]benzamide?
4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[2-hydroxy-1-(3-methylsulfonylphenyl)ethyl]benzamide has a molecular weight of 514.58 g/mol, XLogP of 2.63, 7 rotatable bonds, 3 hydrogen bond donors, and 8 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-[2-hydroxy-1-(3-methylsulfonylphenyl)ethyl]benzamide is sourced from PubChem (CID 118045566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).