About N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-(1-ethoxyethyl)isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-(1-ethoxyethyl)isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 134610057) has the molecular formula C25H20ClF3N8O2
and a molecular weight of 556.94 g/mol. Its IUPAC name is N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-(1-ethoxyethyl)isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide.
Molecular Properties
| Compound Name | N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-(1-ethoxyethyl)isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide |
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| PubChem CID | 134610057 |
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| Molecular Formula | C25H20ClF3N8O2 |
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| Molecular Weight | 556.94 g/mol |
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| Exact Mass | 556.13 |
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| IUPAC Name | N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-(1-ethoxyethyl)isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide |
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| SMILES | CCOC(C)c1ncc(-n2ncc(C(=O)Nc3cnc(-n4nccn4)c(Cl)c3)c2C(F)(F)F)c2ccccc12 |
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| InChI | InChI=1S/C25H20ClF3N8O2/c1-3-39-14(2)21-17-7-5-4-6-16(17)20(13-30-21)36-22(25(27,28)29)18(12-34-36)24(38)35-15-10-19(26)23(31-11-15)37-32-8-9-33-37/h4-14H,3H2,1-2H3,(H,35,38) |
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| InChIKey | XYEIKVYZIKVIMF-UHFFFAOYSA-N |
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| XLogP | 5.42 |
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| TPSA | 112.64 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 7 |
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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 | 556.94 |
| LogP ≤ 5 | 5.42 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-(1-ethoxyethyl)isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-(1-ethoxyethyl)isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 134610057) is N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-(1-ethoxyethyl)isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-(1-ethoxyethyl)isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-(1-ethoxyethyl)isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide is CCOC(C)c1ncc(-n2ncc(C(=O)Nc3cnc(-n4nccn4)c(Cl)c3)c2C(F)(F)F)c2ccccc12.
What is the InChIKey of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-(1-ethoxyethyl)isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is XYEIKVYZIKVIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF3N8O2/c1-3-39-14(2)21-17-7-5-4-6-16(17)20(13-30-21)36-22(25(27,28)29)18(12-34-36)24(38)35-15-10-19(26)23(31-11-15)37-32-8-9-33-37/h4-14H,3H2,1-2H3,(H,35,38).
What are the key properties of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-(1-ethoxyethyl)isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-(1-ethoxyethyl)isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 556.94 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-(1-ethoxyethyl)isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 134610057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).