About [4-[6-(3-chloro-4-pyridinyl)-5-(3-fluoro-4-methoxyphenyl)pyrazin-2-yl]piperazin-1-yl]-(3-methyl-2-pyridinyl)methanone
[4-[6-(3-chloro-4-pyridinyl)-5-(3-fluoro-4-methoxyphenyl)pyrazin-2-yl]piperazin-1-yl]-(3-methyl-2-pyridinyl)methanone (PubChem CID 71199850) has the molecular formula C27H24ClFN6O2
and a molecular weight of 518.98 g/mol. Its IUPAC name is [4-[6-(3-chloro-4-pyridinyl)-5-(3-fluoro-4-methoxyphenyl)pyrazin-2-yl]piperazin-1-yl]-(3-methyl-2-pyridinyl)methanone.
Molecular Properties
| Compound Name | [4-[6-(3-chloro-4-pyridinyl)-5-(3-fluoro-4-methoxyphenyl)pyrazin-2-yl]piperazin-1-yl]-(3-methyl-2-pyridinyl)methanone |
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| PubChem CID | 71199850 |
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| Molecular Formula | C27H24ClFN6O2 |
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| Molecular Weight | 518.98 g/mol |
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| Exact Mass | 518.16 |
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| IUPAC Name | [4-[6-(3-chloro-4-pyridinyl)-5-(3-fluoro-4-methoxyphenyl)pyrazin-2-yl]piperazin-1-yl]-(3-methyl-2-pyridinyl)methanone |
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| SMILES | COc1ccc(-c2ncc(N3CCN(C(=O)c4ncccc4C)CC3)nc2-c2ccncc2Cl)cc1F |
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| InChI | InChI=1S/C27H24ClFN6O2/c1-17-4-3-8-31-24(17)27(36)35-12-10-34(11-13-35)23-16-32-25(18-5-6-22(37-2)21(29)14-18)26(33-23)19-7-9-30-15-20(19)28/h3-9,14-16H,10-13H2,1-2H3 |
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| InChIKey | GLRPHJNKZBOHQG-UHFFFAOYSA-N |
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| XLogP | 4.67 |
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| TPSA | 84.34 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 518.98 |
| LogP ≤ 5 | 4.67 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of [4-[6-(3-chloro-4-pyridinyl)-5-(3-fluoro-4-methoxyphenyl)pyrazin-2-yl]piperazin-1-yl]-(3-methyl-2-pyridinyl)methanone?
The IUPAC name of [4-[6-(3-chloro-4-pyridinyl)-5-(3-fluoro-4-methoxyphenyl)pyrazin-2-yl]piperazin-1-yl]-(3-methyl-2-pyridinyl)methanone (CID 71199850) is [4-[6-(3-chloro-4-pyridinyl)-5-(3-fluoro-4-methoxyphenyl)pyrazin-2-yl]piperazin-1-yl]-(3-methyl-2-pyridinyl)methanone.
What is the SMILES notation for [4-[6-(3-chloro-4-pyridinyl)-5-(3-fluoro-4-methoxyphenyl)pyrazin-2-yl]piperazin-1-yl]-(3-methyl-2-pyridinyl)methanone?
The canonical SMILES for [4-[6-(3-chloro-4-pyridinyl)-5-(3-fluoro-4-methoxyphenyl)pyrazin-2-yl]piperazin-1-yl]-(3-methyl-2-pyridinyl)methanone is COc1ccc(-c2ncc(N3CCN(C(=O)c4ncccc4C)CC3)nc2-c2ccncc2Cl)cc1F.
What is the InChIKey of [4-[6-(3-chloro-4-pyridinyl)-5-(3-fluoro-4-methoxyphenyl)pyrazin-2-yl]piperazin-1-yl]-(3-methyl-2-pyridinyl)methanone?
The InChIKey is GLRPHJNKZBOHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClFN6O2/c1-17-4-3-8-31-24(17)27(36)35-12-10-34(11-13-35)23-16-32-25(18-5-6-22(37-2)21(29)14-18)26(33-23)19-7-9-30-15-20(19)28/h3-9,14-16H,10-13H2,1-2H3.
What are the key properties of [4-[6-(3-chloro-4-pyridinyl)-5-(3-fluoro-4-methoxyphenyl)pyrazin-2-yl]piperazin-1-yl]-(3-methyl-2-pyridinyl)methanone?
[4-[6-(3-chloro-4-pyridinyl)-5-(3-fluoro-4-methoxyphenyl)pyrazin-2-yl]piperazin-1-yl]-(3-methyl-2-pyridinyl)methanone has a molecular weight of 518.98 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(3-chloro-4-pyridinyl)-5-(3-fluoro-4-methoxyphenyl)pyrazin-2-yl]piperazin-1-yl]-(3-methyl-2-pyridinyl)methanone is sourced from PubChem (CID 71199850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).