About 4-[3-amino-6-(3,6-dihydro-2H-pyran-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide
4-[3-amino-6-(3,6-dihydro-2H-pyran-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide (PubChem CID 118045896) has the molecular formula C25H24F2N4O4S
and a molecular weight of 514.55 g/mol. Its IUPAC name is 4-[3-amino-6-(3,6-dihydro-2H-pyran-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide.
Molecular Properties
| Compound Name | 4-[3-amino-6-(3,6-dihydro-2H-pyran-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide |
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| PubChem CID | 118045896 |
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| Molecular Formula | C25H24F2N4O4S |
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| Molecular Weight | 514.55 g/mol |
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| Exact Mass | 514.15 |
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| IUPAC Name | 4-[3-amino-6-(3,6-dihydro-2H-pyran-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide |
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| SMILES | C[C@@H](NC(=O)c1ccc(-c2nc(C3=CCOCC3)cnc2N)cc1F)c1cc(F)cc(S(C)(=O)=O)c1 |
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| InChI | InChI=1S/C25H24F2N4O4S/c1-14(17-9-18(26)12-19(10-17)36(2,33)34)30-25(32)20-4-3-16(11-21(20)27)23-24(28)29-13-22(31-23)15-5-7-35-8-6-15/h3-5,9-14H,6-8H2,1-2H3,(H2,28,29)(H,30,32)/t14-/m1/s1 |
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| InChIKey | RIECMQJBJHTBBZ-CQSZACIVSA-N |
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| XLogP | 3.70 |
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| TPSA | 124.27 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 514.55 |
| LogP ≤ 5 | 3.70 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 4-[3-amino-6-(3,6-dihydro-2H-pyran-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide?
The IUPAC name of 4-[3-amino-6-(3,6-dihydro-2H-pyran-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide (CID 118045896) is 4-[3-amino-6-(3,6-dihydro-2H-pyran-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide.
What is the SMILES notation for 4-[3-amino-6-(3,6-dihydro-2H-pyran-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide?
The canonical SMILES for 4-[3-amino-6-(3,6-dihydro-2H-pyran-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide is C[C@@H](NC(=O)c1ccc(-c2nc(C3=CCOCC3)cnc2N)cc1F)c1cc(F)cc(S(C)(=O)=O)c1.
What is the InChIKey of 4-[3-amino-6-(3,6-dihydro-2H-pyran-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide?
The InChIKey is RIECMQJBJHTBBZ-CQSZACIVSA-N. The full InChI is InChI=1S/C25H24F2N4O4S/c1-14(17-9-18(26)12-19(10-17)36(2,33)34)30-25(32)20-4-3-16(11-21(20)27)23-24(28)29-13-22(31-23)15-5-7-35-8-6-15/h3-5,9-14H,6-8H2,1-2H3,(H2,28,29)(H,30,32)/t14-/m1/s1.
What are the key properties of 4-[3-amino-6-(3,6-dihydro-2H-pyran-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide?
4-[3-amino-6-(3,6-dihydro-2H-pyran-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide has a molecular weight of 514.55 g/mol, XLogP of 3.70, 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-(3,6-dihydro-2H-pyran-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide is sourced from PubChem (CID 118045896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).