About 1-(3-acetamidocyclohexyl)-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide;hydrofluoride
1-(3-acetamidocyclohexyl)-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide;hydrofluoride (PubChem CID 171601382) has the molecular formula C26H27ClFN5O2
and a molecular weight of 495.99 g/mol. Its IUPAC name is 1-(3-acetamidocyclohexyl)-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide;hydrofluoride.
Molecular Properties
| Compound Name | 1-(3-acetamidocyclohexyl)-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide;hydrofluoride |
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| PubChem CID | 171601382 |
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| Molecular Formula | C26H27ClFN5O2 |
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| Molecular Weight | 495.99 g/mol |
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| Exact Mass | 495.18 |
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| IUPAC Name | 1-(3-acetamidocyclohexyl)-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide;hydrofluoride |
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| SMILES | CC(=O)NC1CCCC(n2ncc(Cl)c2C(=O)Nc2ncc(C#Cc3ccccc3)cc2C)C1.F |
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| InChI | InChI=1S/C26H26ClN5O2.FH/c1-17-13-20(12-11-19-7-4-3-5-8-19)15-28-25(17)31-26(34)24-23(27)16-29-32(24)22-10-6-9-21(14-22)30-18(2)33;/h3-5,7-8,13,15-16,21-22H,6,9-10,14H2,1-2H3,(H,30,33)(H,28,31,34);1H |
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| InChIKey | RPDZCCBMUMJFQW-UHFFFAOYSA-N |
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| XLogP | 4.66 |
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| TPSA | 88.91 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 495.99 |
| LogP ≤ 5 | 4.66 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-(3-acetamidocyclohexyl)-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide;hydrofluoride?
The IUPAC name of 1-(3-acetamidocyclohexyl)-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide;hydrofluoride (CID 171601382) is 1-(3-acetamidocyclohexyl)-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide;hydrofluoride.
What is the SMILES notation for 1-(3-acetamidocyclohexyl)-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide;hydrofluoride?
The canonical SMILES for 1-(3-acetamidocyclohexyl)-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide;hydrofluoride is CC(=O)NC1CCCC(n2ncc(Cl)c2C(=O)Nc2ncc(C#Cc3ccccc3)cc2C)C1.F.
What is the InChIKey of 1-(3-acetamidocyclohexyl)-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide;hydrofluoride?
The InChIKey is RPDZCCBMUMJFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5O2.FH/c1-17-13-20(12-11-19-7-4-3-5-8-19)15-28-25(17)31-26(34)24-23(27)16-29-32(24)22-10-6-9-21(14-22)30-18(2)33;/h3-5,7-8,13,15-16,21-22H,6,9-10,14H2,1-2H3,(H,30,33)(H,28,31,34);1H.
What are the key properties of 1-(3-acetamidocyclohexyl)-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide;hydrofluoride?
1-(3-acetamidocyclohexyl)-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide;hydrofluoride has a molecular weight of 495.99 g/mol, XLogP of 4.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetamidocyclohexyl)-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide;hydrofluoride is sourced from PubChem (CID 171601382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).