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

C25H27FN4O3S — CID 118046207

IUPAC4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylsulfanylphenyl)ethyl]benzamide
SMILESCSc1cccc([C@@H](CO)NC(=O)c2ccc(-c3nc(C4CCOCC4)cnc3N)cc2F)c1
InChIInChI=1S/C25H27FN4O3S/c1-34-18-4-2-3-16(11-18)22(14-31)30-25(32)19-6-5-17(12-20(19)26)23-24(27)28-13-21(29-23)15-7-9-33-10-8-15/h2-6,11-13,15,22,31H,7-10,14H2,1H3,(H2,27,28)(H,30,32)/t22-/m1/s1
InChIKeyRKUQEKVAKZGSGS-JOCHJYFZSA-N
MW482.58 g/mol
LogP3.94
Rot. Bonds7

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

4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylsulfanylphenyl)ethyl]benzamide (PubChem CID 118046207) has the molecular formula C25H27FN4O3S and a molecular weight of 482.58 g/mol. Its IUPAC name is 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylsulfanylphenyl)ethyl]benzamide.

Molecular Properties

Compound Name4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylsulfanylphenyl)ethyl]benzamide
PubChem CID118046207
Molecular FormulaC25H27FN4O3S
Molecular Weight482.58 g/mol
Exact Mass482.18
IUPAC Name4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylsulfanylphenyl)ethyl]benzamide
SMILESCSc1cccc([C@@H](CO)NC(=O)c2ccc(-c3nc(C4CCOCC4)cnc3N)cc2F)c1
InChIInChI=1S/C25H27FN4O3S/c1-34-18-4-2-3-16(11-18)22(14-31)30-25(32)19-6-5-17(12-20(19)26)23-24(27)28-13-21(29-23)15-7-9-33-10-8-15/h2-6,11-13,15,22,31H,7-10,14H2,1H3,(H2,27,28)(H,30,32)/t22-/m1/s1
InChIKeyRKUQEKVAKZGSGS-JOCHJYFZSA-N
XLogP3.94
TPSA110.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 53.94
H-Bond Donors ≤ 53
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-[(1S)-2-hydroxy-1-(3-methylsulfanylphenyl)ethyl]benzamide?
The IUPAC name of 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylsulfanylphenyl)ethyl]benzamide (CID 118046207) is 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylsulfanylphenyl)ethyl]benzamide.
What is the SMILES notation for 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylsulfanylphenyl)ethyl]benzamide?
The canonical SMILES for 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylsulfanylphenyl)ethyl]benzamide is CSc1cccc([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)-2-hydroxy-1-(3-methylsulfanylphenyl)ethyl]benzamide?
The InChIKey is RKUQEKVAKZGSGS-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H27FN4O3S/c1-34-18-4-2-3-16(11-18)22(14-31)30-25(32)19-6-5-17(12-20(19)26)23-24(27)28-13-21(29-23)15-7-9-33-10-8-15/h2-6,11-13,15,22,31H,7-10,14H2,1H3,(H2,27,28)(H,30,32)/t22-/m1/s1.
What are the key properties of 4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylsulfanylphenyl)ethyl]benzamide?
4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylsulfanylphenyl)ethyl]benzamide has a molecular weight of 482.58 g/mol, XLogP of 3.94, 7 rotatable bonds, 3 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-[(1S)-2-hydroxy-1-(3-methylsulfanylphenyl)ethyl]benzamide is sourced from PubChem (CID 118046207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).