About 1-[6-(2-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-4-(ethylamino)piperidine-4-carboxamide
1-[6-(2-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-4-(ethylamino)piperidine-4-carboxamide (PubChem CID 44576686) has the molecular formula C24H24ClF3N6O
and a molecular weight of 504.94 g/mol. Its IUPAC name is 1-[6-(2-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-4-(ethylamino)piperidine-4-carboxamide.
Molecular Properties
| Compound Name | 1-[6-(2-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-4-(ethylamino)piperidine-4-carboxamide |
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| PubChem CID | 44576686 |
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| Molecular Formula | C24H24ClF3N6O |
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| Molecular Weight | 504.94 g/mol |
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| Exact Mass | 504.17 |
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| IUPAC Name | 1-[6-(2-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-4-(ethylamino)piperidine-4-carboxamide |
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| SMILES | CCNC1(C(N)=O)CCN(c2cnc(-c3ccc(C(F)(F)F)cc3)c(-c3ccnc(Cl)c3)n2)CC1 |
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| InChI | InChI=1S/C24H24ClF3N6O/c1-2-32-23(22(29)35)8-11-34(12-9-23)19-14-31-20(15-3-5-17(6-4-15)24(26,27)28)21(33-19)16-7-10-30-18(25)13-16/h3-7,10,13-14,32H,2,8-9,11-12H2,1H3,(H2,29,35) |
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| InChIKey | GEXXWFJVTORBID-UHFFFAOYSA-N |
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| XLogP | 4.31 |
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| TPSA | 97.03 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 504.94 |
| LogP ≤ 5 | 4.31 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[6-(2-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-4-(ethylamino)piperidine-4-carboxamide?
The IUPAC name of 1-[6-(2-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-4-(ethylamino)piperidine-4-carboxamide (CID 44576686) is 1-[6-(2-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-4-(ethylamino)piperidine-4-carboxamide.
What is the SMILES notation for 1-[6-(2-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-4-(ethylamino)piperidine-4-carboxamide?
The canonical SMILES for 1-[6-(2-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-4-(ethylamino)piperidine-4-carboxamide is CCNC1(C(N)=O)CCN(c2cnc(-c3ccc(C(F)(F)F)cc3)c(-c3ccnc(Cl)c3)n2)CC1.
What is the InChIKey of 1-[6-(2-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-4-(ethylamino)piperidine-4-carboxamide?
The InChIKey is GEXXWFJVTORBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF3N6O/c1-2-32-23(22(29)35)8-11-34(12-9-23)19-14-31-20(15-3-5-17(6-4-15)24(26,27)28)21(33-19)16-7-10-30-18(25)13-16/h3-7,10,13-14,32H,2,8-9,11-12H2,1H3,(H2,29,35).
What are the key properties of 1-[6-(2-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-4-(ethylamino)piperidine-4-carboxamide?
1-[6-(2-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-4-(ethylamino)piperidine-4-carboxamide has a molecular weight of 504.94 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-4-(ethylamino)piperidine-4-carboxamide is sourced from PubChem (CID 44576686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).