About (4-chloro-3-fluorophenyl)-[4-[(2S)-2-ethyl-4-[5-(1H-imidazol-2-yl)-3-methylpyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone
(4-chloro-3-fluorophenyl)-[4-[(2S)-2-ethyl-4-[5-(1H-imidazol-2-yl)-3-methylpyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone (PubChem CID 58768018) has the molecular formula C26H31ClFN7O
and a molecular weight of 512.03 g/mol. Its IUPAC name is (4-chloro-3-fluorophenyl)-[4-[(2S)-2-ethyl-4-[5-(1H-imidazol-2-yl)-3-methylpyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone.
Molecular Properties
| Compound Name | (4-chloro-3-fluorophenyl)-[4-[(2S)-2-ethyl-4-[5-(1H-imidazol-2-yl)-3-methylpyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone |
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| PubChem CID | 58768018 |
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| Molecular Formula | C26H31ClFN7O |
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| Molecular Weight | 512.03 g/mol |
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| Exact Mass | 511.23 |
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| IUPAC Name | (4-chloro-3-fluorophenyl)-[4-[(2S)-2-ethyl-4-[5-(1H-imidazol-2-yl)-3-methylpyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone |
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| SMILES | CC[C@H]1CN(c2ncc(-c3ncc[nH]3)nc2C)CCN1C1CCN(C(=O)c2ccc(Cl)c(F)c2)CC1 |
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| InChI | InChI=1S/C26H31ClFN7O/c1-3-19-16-34(25-17(2)32-23(15-31-25)24-29-8-9-30-24)12-13-35(19)20-6-10-33(11-7-20)26(36)18-4-5-21(27)22(28)14-18/h4-5,8-9,14-15,19-20H,3,6-7,10-13,16H2,1-2H3,(H,29,30)/t19-/m0/s1 |
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| InChIKey | MLGNYBNTGMZZEZ-IBGZPJMESA-N |
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| XLogP | 4.17 |
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| TPSA | 81.25 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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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 | 512.03 |
| LogP ≤ 5 | 4.17 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze (4-chloro-3-fluorophenyl)-[4-[(2S)-2-ethyl-4-[5-(1H-imidazol-2-yl)-3-methylpyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of (4-chloro-3-fluorophenyl)-[4-[(2S)-2-ethyl-4-[5-(1H-imidazol-2-yl)-3-methylpyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone?
The IUPAC name of (4-chloro-3-fluorophenyl)-[4-[(2S)-2-ethyl-4-[5-(1H-imidazol-2-yl)-3-methylpyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone (CID 58768018) is (4-chloro-3-fluorophenyl)-[4-[(2S)-2-ethyl-4-[5-(1H-imidazol-2-yl)-3-methylpyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (4-chloro-3-fluorophenyl)-[4-[(2S)-2-ethyl-4-[5-(1H-imidazol-2-yl)-3-methylpyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for (4-chloro-3-fluorophenyl)-[4-[(2S)-2-ethyl-4-[5-(1H-imidazol-2-yl)-3-methylpyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone is CC[C@H]1CN(c2ncc(-c3ncc[nH]3)nc2C)CCN1C1CCN(C(=O)c2ccc(Cl)c(F)c2)CC1.
What is the InChIKey of (4-chloro-3-fluorophenyl)-[4-[(2S)-2-ethyl-4-[5-(1H-imidazol-2-yl)-3-methylpyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone?
The InChIKey is MLGNYBNTGMZZEZ-IBGZPJMESA-N. The full InChI is InChI=1S/C26H31ClFN7O/c1-3-19-16-34(25-17(2)32-23(15-31-25)24-29-8-9-30-24)12-13-35(19)20-6-10-33(11-7-20)26(36)18-4-5-21(27)22(28)14-18/h4-5,8-9,14-15,19-20H,3,6-7,10-13,16H2,1-2H3,(H,29,30)/t19-/m0/s1.
What are the key properties of (4-chloro-3-fluorophenyl)-[4-[(2S)-2-ethyl-4-[5-(1H-imidazol-2-yl)-3-methylpyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone?
(4-chloro-3-fluorophenyl)-[4-[(2S)-2-ethyl-4-[5-(1H-imidazol-2-yl)-3-methylpyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone has a molecular weight of 512.03 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-fluorophenyl)-[4-[(2S)-2-ethyl-4-[5-(1H-imidazol-2-yl)-3-methylpyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 58768018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).