4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-methylsulfonylphenyl)-2-hydroxyethyl]benzamide

C25H26F2N4O5S — CID 129292545

IUPAC4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-methylsulfonylphenyl)-2-hydroxyethyl]benzamide
SMILESCS(=O)(=O)c1cc(F)cc([C@@H](CO)NC(=O)c2ccc(-c3nc(C4CCOCC4)cnc3N)cc2F)c1
InChIInChI=1S/C25H26F2N4O5S/c1-37(34,35)18-9-16(8-17(26)11-18)22(13-32)31-25(33)19-3-2-15(10-20(19)27)23-24(28)29-12-21(30-23)14-4-6-36-7-5-14/h2-3,8-12,14,22,32H,4-7,13H2,1H3,(H2,28,29)(H,31,33)/t22-/m1/s1
InChIKeyQGDVPJVGVKPWLM-JOCHJYFZSA-N
MW532.57 g/mol
LogP2.76
Rot. Bonds7

About 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-methylsulfonylphenyl)-2-hydroxyethyl]benzamide

4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-methylsulfonylphenyl)-2-hydroxyethyl]benzamide (PubChem CID 129292545) has the molecular formula C25H26F2N4O5S and a molecular weight of 532.57 g/mol. Its IUPAC name is 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-methylsulfonylphenyl)-2-hydroxyethyl]benzamide.

Molecular Properties

Compound Name4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-methylsulfonylphenyl)-2-hydroxyethyl]benzamide
PubChem CID129292545
Molecular FormulaC25H26F2N4O5S
Molecular Weight532.57 g/mol
Exact Mass532.16
IUPAC Name4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-methylsulfonylphenyl)-2-hydroxyethyl]benzamide
SMILESCS(=O)(=O)c1cc(F)cc([C@@H](CO)NC(=O)c2ccc(-c3nc(C4CCOCC4)cnc3N)cc2F)c1
InChIInChI=1S/C25H26F2N4O5S/c1-37(34,35)18-9-16(8-17(26)11-18)22(13-32)31-25(33)19-3-2-15(10-20(19)27)23-24(28)29-12-21(30-23)14-4-6-36-7-5-14/h2-3,8-12,14,22,32H,4-7,13H2,1H3,(H2,28,29)(H,31,33)/t22-/m1/s1
InChIKeyQGDVPJVGVKPWLM-JOCHJYFZSA-N
XLogP2.76
TPSA144.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.57
LogP ≤ 52.76
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-[(1S)-1-(3-fluoro-5-methylsulfonylphenyl)-2-hydroxyethyl]benzamide?
The IUPAC name of 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-methylsulfonylphenyl)-2-hydroxyethyl]benzamide (CID 129292545) is 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-methylsulfonylphenyl)-2-hydroxyethyl]benzamide.
What is the SMILES notation for 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-methylsulfonylphenyl)-2-hydroxyethyl]benzamide?
The canonical SMILES for 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-methylsulfonylphenyl)-2-hydroxyethyl]benzamide is CS(=O)(=O)c1cc(F)cc([C@@H](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-[(1S)-1-(3-fluoro-5-methylsulfonylphenyl)-2-hydroxyethyl]benzamide?
The InChIKey is QGDVPJVGVKPWLM-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H26F2N4O5S/c1-37(34,35)18-9-16(8-17(26)11-18)22(13-32)31-25(33)19-3-2-15(10-20(19)27)23-24(28)29-12-21(30-23)14-4-6-36-7-5-14/h2-3,8-12,14,22,32H,4-7,13H2,1H3,(H2,28,29)(H,31,33)/t22-/m1/s1.
What are the key properties of 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-methylsulfonylphenyl)-2-hydroxyethyl]benzamide?
4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-methylsulfonylphenyl)-2-hydroxyethyl]benzamide has a molecular weight of 532.57 g/mol, XLogP of 2.76, 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-[(1S)-1-(3-fluoro-5-methylsulfonylphenyl)-2-hydroxyethyl]benzamide is sourced from PubChem (CID 129292545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).