About N-(2-acetyl-4-cyano-6-methylphenyl)-1-(3-amino-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide
N-(2-acetyl-4-cyano-6-methylphenyl)-1-(3-amino-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide (PubChem CID 118104135) has the molecular formula C22H17F3N10O2
and a molecular weight of 510.44 g/mol. Its IUPAC name is N-(2-acetyl-4-cyano-6-methylphenyl)-1-(3-amino-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide.
Molecular Properties
| Compound Name | N-(2-acetyl-4-cyano-6-methylphenyl)-1-(3-amino-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide |
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| PubChem CID | 118104135 |
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| Molecular Formula | C22H17F3N10O2 |
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| Molecular Weight | 510.44 g/mol |
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| Exact Mass | 510.15 |
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| IUPAC Name | N-(2-acetyl-4-cyano-6-methylphenyl)-1-(3-amino-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide |
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| SMILES | CC(=O)c1cc(C#N)cc(C)c1NC(=O)c1cc(Cn2nnnc2C(F)(F)F)nn1-c1ncccc1N |
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| InChI | InChI=1S/C22H17F3N10O2/c1-11-6-13(9-26)7-15(12(2)36)18(11)29-20(37)17-8-14(10-34-21(22(23,24)25)30-32-33-34)31-35(17)19-16(27)4-3-5-28-19/h3-8H,10,27H2,1-2H3,(H,29,37) |
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| InChIKey | CBVHTHYNNAIXHT-UHFFFAOYSA-N |
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| XLogP | 2.54 |
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| TPSA | 170.29 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 510.44 |
| LogP ≤ 5 | 2.54 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 11 |
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Frequently Asked Questions
What is the IUPAC name of N-(2-acetyl-4-cyano-6-methylphenyl)-1-(3-amino-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide?
The IUPAC name of N-(2-acetyl-4-cyano-6-methylphenyl)-1-(3-amino-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide (CID 118104135) is N-(2-acetyl-4-cyano-6-methylphenyl)-1-(3-amino-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide.
What is the SMILES notation for N-(2-acetyl-4-cyano-6-methylphenyl)-1-(3-amino-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide?
The canonical SMILES for N-(2-acetyl-4-cyano-6-methylphenyl)-1-(3-amino-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide is CC(=O)c1cc(C#N)cc(C)c1NC(=O)c1cc(Cn2nnnc2C(F)(F)F)nn1-c1ncccc1N.
What is the InChIKey of N-(2-acetyl-4-cyano-6-methylphenyl)-1-(3-amino-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide?
The InChIKey is CBVHTHYNNAIXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N10O2/c1-11-6-13(9-26)7-15(12(2)36)18(11)29-20(37)17-8-14(10-34-21(22(23,24)25)30-32-33-34)31-35(17)19-16(27)4-3-5-28-19/h3-8H,10,27H2,1-2H3,(H,29,37).
What are the key properties of N-(2-acetyl-4-cyano-6-methylphenyl)-1-(3-amino-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide?
N-(2-acetyl-4-cyano-6-methylphenyl)-1-(3-amino-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide has a molecular weight of 510.44 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetyl-4-cyano-6-methylphenyl)-1-(3-amino-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 118104135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).