About N-[5-(2-cyclopropylethynyl)-2-fluorophenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide
N-[5-(2-cyclopropylethynyl)-2-fluorophenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide (PubChem CID 170762755) has the molecular formula C22H23FN4O3
and a molecular weight of 410.45 g/mol. Its IUPAC name is N-[5-(2-cyclopropylethynyl)-2-fluorophenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide.
Molecular Properties
| Compound Name | N-[5-(2-cyclopropylethynyl)-2-fluorophenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide |
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| PubChem CID | 170762755 |
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| Molecular Formula | C22H23FN4O3 |
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| Molecular Weight | 410.45 g/mol |
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| Exact Mass | 410.18 |
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| IUPAC Name | N-[5-(2-cyclopropylethynyl)-2-fluorophenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide |
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| SMILES | CN(C(=O)c1cn(CC2OCC3(CC3)CO2)nn1)c1cc(C#CC2CC2)ccc1F |
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| InChI | InChI=1S/C22H23FN4O3/c1-26(19-10-16(6-7-17(19)23)5-4-15-2-3-15)21(28)18-11-27(25-24-18)12-20-29-13-22(8-9-22)14-30-20/h6-7,10-11,15,20H,2-3,8-9,12-14H2,1H3 |
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| InChIKey | JFGBMLXPZOTSPZ-UHFFFAOYSA-N |
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| XLogP | 2.61 |
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| TPSA | 69.48 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 30 |
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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 | 410.45 |
| LogP ≤ 5 | 2.61 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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 N-[5-(2-cyclopropylethynyl)-2-fluorophenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide?
The IUPAC name of N-[5-(2-cyclopropylethynyl)-2-fluorophenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide (CID 170762755) is N-[5-(2-cyclopropylethynyl)-2-fluorophenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide.
What is the SMILES notation for N-[5-(2-cyclopropylethynyl)-2-fluorophenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide?
The canonical SMILES for N-[5-(2-cyclopropylethynyl)-2-fluorophenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide is CN(C(=O)c1cn(CC2OCC3(CC3)CO2)nn1)c1cc(C#CC2CC2)ccc1F.
What is the InChIKey of N-[5-(2-cyclopropylethynyl)-2-fluorophenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide?
The InChIKey is JFGBMLXPZOTSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O3/c1-26(19-10-16(6-7-17(19)23)5-4-15-2-3-15)21(28)18-11-27(25-24-18)12-20-29-13-22(8-9-22)14-30-20/h6-7,10-11,15,20H,2-3,8-9,12-14H2,1H3.
What are the key properties of N-[5-(2-cyclopropylethynyl)-2-fluorophenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide?
N-[5-(2-cyclopropylethynyl)-2-fluorophenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide has a molecular weight of 410.45 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-cyclopropylethynyl)-2-fluorophenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide is sourced from PubChem (CID 170762755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).