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

C26H28F2N4O3S — CID 118045629

IUPAC4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-methylsulfanylphenyl)-2-hydroxyethyl]benzamide
SMILESCSc1cc(F)cc([C@@H](CO)NC(=O)c2ccc(-c3nc(C4CCC(O)CC4)cnc3N)cc2F)c1
InChIInChI=1S/C26H28F2N4O3S/c1-36-19-9-16(8-17(27)11-19)23(13-33)32-26(35)20-7-4-15(10-21(20)28)24-25(29)30-12-22(31-24)14-2-5-18(34)6-3-14/h4,7-12,14,18,23,33-34H,2-3,5-6,13H2,1H3,(H2,29,30)(H,32,35)/t14?,18?,23-/m1/s1
InChIKeyPSTUZSXHKNYZPI-NHWJACHBSA-N
MW514.60 g/mol
LogP4.21
Rot. Bonds7

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

4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-methylsulfanylphenyl)-2-hydroxyethyl]benzamide (PubChem CID 118045629) has the molecular formula C26H28F2N4O3S and a molecular weight of 514.60 g/mol. Its IUPAC name is 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-methylsulfanylphenyl)-2-hydroxyethyl]benzamide.

Molecular Properties

Compound Name4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-methylsulfanylphenyl)-2-hydroxyethyl]benzamide
PubChem CID118045629
Molecular FormulaC26H28F2N4O3S
Molecular Weight514.60 g/mol
Exact Mass514.19
IUPAC Name4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-methylsulfanylphenyl)-2-hydroxyethyl]benzamide
SMILESCSc1cc(F)cc([C@@H](CO)NC(=O)c2ccc(-c3nc(C4CCC(O)CC4)cnc3N)cc2F)c1
InChIInChI=1S/C26H28F2N4O3S/c1-36-19-9-16(8-17(27)11-19)23(13-33)32-26(35)20-7-4-15(10-21(20)28)24-25(29)30-12-22(31-24)14-2-5-18(34)6-3-14/h4,7-12,14,18,23,33-34H,2-3,5-6,13H2,1H3,(H2,29,30)(H,32,35)/t14?,18?,23-/m1/s1
InChIKeyPSTUZSXHKNYZPI-NHWJACHBSA-N
XLogP4.21
TPSA121.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.60
LogP ≤ 54.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-methylsulfanylphenyl)-2-hydroxyethyl]benzamide?
The IUPAC name of 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-methylsulfanylphenyl)-2-hydroxyethyl]benzamide (CID 118045629) is 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-methylsulfanylphenyl)-2-hydroxyethyl]benzamide.
What is the SMILES notation for 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-methylsulfanylphenyl)-2-hydroxyethyl]benzamide?
The canonical SMILES for 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-methylsulfanylphenyl)-2-hydroxyethyl]benzamide is CSc1cc(F)cc([C@@H](CO)NC(=O)c2ccc(-c3nc(C4CCC(O)CC4)cnc3N)cc2F)c1.
What is the InChIKey of 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-methylsulfanylphenyl)-2-hydroxyethyl]benzamide?
The InChIKey is PSTUZSXHKNYZPI-NHWJACHBSA-N. The full InChI is InChI=1S/C26H28F2N4O3S/c1-36-19-9-16(8-17(27)11-19)23(13-33)32-26(35)20-7-4-15(10-21(20)28)24-25(29)30-12-22(31-24)14-2-5-18(34)6-3-14/h4,7-12,14,18,23,33-34H,2-3,5-6,13H2,1H3,(H2,29,30)(H,32,35)/t14?,18?,23-/m1/s1.
What are the key properties of 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-methylsulfanylphenyl)-2-hydroxyethyl]benzamide?
4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-methylsulfanylphenyl)-2-hydroxyethyl]benzamide has a molecular weight of 514.60 g/mol, XLogP of 4.21, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-methylsulfanylphenyl)-2-hydroxyethyl]benzamide is sourced from PubChem (CID 118045629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).