About [4-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]pyrazin-2-yl]piperazin-1-yl]-(3-methyl-2-pyridinyl)methanone
[4-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]pyrazin-2-yl]piperazin-1-yl]-(3-methyl-2-pyridinyl)methanone (PubChem CID 143313236) has the molecular formula C27H22ClF3N6O2
and a molecular weight of 554.96 g/mol. Its IUPAC name is [4-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]pyrazin-2-yl]piperazin-1-yl]-(3-methyl-2-pyridinyl)methanone.
Molecular Properties
| Compound Name | [4-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]pyrazin-2-yl]piperazin-1-yl]-(3-methyl-2-pyridinyl)methanone |
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| PubChem CID | 143313236 |
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| Molecular Formula | C27H22ClF3N6O2 |
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| Molecular Weight | 554.96 g/mol |
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| Exact Mass | 554.14 |
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| IUPAC Name | [4-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]pyrazin-2-yl]piperazin-1-yl]-(3-methyl-2-pyridinyl)methanone |
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| SMILES | Cc1cccnc1C(=O)N1CCN(c2cnc(-c3ccc(OC(F)(F)F)cc3)c(-c3ccncc3Cl)n2)CC1 |
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| InChI | InChI=1S/C27H22ClF3N6O2/c1-17-3-2-9-33-23(17)26(38)37-13-11-36(12-14-37)22-16-34-24(25(35-22)20-8-10-32-15-21(20)28)18-4-6-19(7-5-18)39-27(29,30)31/h2-10,15-16H,11-14H2,1H3 |
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| InChIKey | GGROIHUJSJCPKK-UHFFFAOYSA-N |
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| XLogP | 5.42 |
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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 | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 554.96 |
| LogP ≤ 5 | 5.42 |
| 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-[4-(trifluoromethoxy)phenyl]pyrazin-2-yl]piperazin-1-yl]-(3-methyl-2-pyridinyl)methanone?
The IUPAC name of [4-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]pyrazin-2-yl]piperazin-1-yl]-(3-methyl-2-pyridinyl)methanone (CID 143313236) is [4-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]pyrazin-2-yl]piperazin-1-yl]-(3-methyl-2-pyridinyl)methanone.
What is the SMILES notation for [4-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]pyrazin-2-yl]piperazin-1-yl]-(3-methyl-2-pyridinyl)methanone?
The canonical SMILES for [4-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]pyrazin-2-yl]piperazin-1-yl]-(3-methyl-2-pyridinyl)methanone is Cc1cccnc1C(=O)N1CCN(c2cnc(-c3ccc(OC(F)(F)F)cc3)c(-c3ccncc3Cl)n2)CC1.
What is the InChIKey of [4-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]pyrazin-2-yl]piperazin-1-yl]-(3-methyl-2-pyridinyl)methanone?
The InChIKey is GGROIHUJSJCPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClF3N6O2/c1-17-3-2-9-33-23(17)26(38)37-13-11-36(12-14-37)22-16-34-24(25(35-22)20-8-10-32-15-21(20)28)18-4-6-19(7-5-18)39-27(29,30)31/h2-10,15-16H,11-14H2,1H3.
What are the key properties of [4-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]pyrazin-2-yl]piperazin-1-yl]-(3-methyl-2-pyridinyl)methanone?
[4-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethoxy)phenyl]pyrazin-2-yl]piperazin-1-yl]-(3-methyl-2-pyridinyl)methanone has a molecular weight of 554.96 g/mol, XLogP of 5.42, 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-[4-(trifluoromethoxy)phenyl]pyrazin-2-yl]piperazin-1-yl]-(3-methyl-2-pyridinyl)methanone is sourced from PubChem (CID 143313236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).