About 6-[5-[[5-(cyclopropylmethyl)triazol-1-yl]methyl]-1-methyltriazol-4-yl]-3-[(5S)-3,3-difluoro-5-methylpiperidin-1-yl]-2-ethylpyridine
6-[5-[[5-(cyclopropylmethyl)triazol-1-yl]methyl]-1-methyltriazol-4-yl]-3-[(5S)-3,3-difluoro-5-methylpiperidin-1-yl]-2-ethylpyridine (PubChem CID 162729778) has the molecular formula C23H30F2N8
and a molecular weight of 456.55 g/mol. Its IUPAC name is 6-[5-[[5-(cyclopropylmethyl)triazol-1-yl]methyl]-1-methyltriazol-4-yl]-3-[(5S)-3,3-difluoro-5-methylpiperidin-1-yl]-2-ethylpyridine.
Molecular Properties
| Compound Name | 6-[5-[[5-(cyclopropylmethyl)triazol-1-yl]methyl]-1-methyltriazol-4-yl]-3-[(5S)-3,3-difluoro-5-methylpiperidin-1-yl]-2-ethylpyridine |
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| PubChem CID | 162729778 |
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| Molecular Formula | C23H30F2N8 |
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| Molecular Weight | 456.55 g/mol |
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| Exact Mass | 456.26 |
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| IUPAC Name | 6-[5-[[5-(cyclopropylmethyl)triazol-1-yl]methyl]-1-methyltriazol-4-yl]-3-[(5S)-3,3-difluoro-5-methylpiperidin-1-yl]-2-ethylpyridine |
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| SMILES | CCc1nc(-c2nnn(C)c2Cn2nncc2CC2CC2)ccc1N1C[C@@H](C)CC(F)(F)C1 |
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| InChI | InChI=1S/C23H30F2N8/c1-4-18-20(32-12-15(2)10-23(24,25)14-32)8-7-19(27-18)22-21(31(3)30-28-22)13-33-17(11-26-29-33)9-16-5-6-16/h7-8,11,15-16H,4-6,9-10,12-14H2,1-3H3/t15-/m0/s1 |
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| InChIKey | GBMANXFGOORGJV-HNNXBMFYSA-N |
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| XLogP | 3.51 |
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| TPSA | 77.55 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 33 |
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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 | 456.55 |
| LogP ≤ 5 | 3.51 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 6-[5-[[5-(cyclopropylmethyl)triazol-1-yl]methyl]-1-methyltriazol-4-yl]-3-[(5S)-3,3-difluoro-5-methylpiperidin-1-yl]-2-ethylpyridine?
The IUPAC name of 6-[5-[[5-(cyclopropylmethyl)triazol-1-yl]methyl]-1-methyltriazol-4-yl]-3-[(5S)-3,3-difluoro-5-methylpiperidin-1-yl]-2-ethylpyridine (CID 162729778) is 6-[5-[[5-(cyclopropylmethyl)triazol-1-yl]methyl]-1-methyltriazol-4-yl]-3-[(5S)-3,3-difluoro-5-methylpiperidin-1-yl]-2-ethylpyridine.
What is the SMILES notation for 6-[5-[[5-(cyclopropylmethyl)triazol-1-yl]methyl]-1-methyltriazol-4-yl]-3-[(5S)-3,3-difluoro-5-methylpiperidin-1-yl]-2-ethylpyridine?
The canonical SMILES for 6-[5-[[5-(cyclopropylmethyl)triazol-1-yl]methyl]-1-methyltriazol-4-yl]-3-[(5S)-3,3-difluoro-5-methylpiperidin-1-yl]-2-ethylpyridine is CCc1nc(-c2nnn(C)c2Cn2nncc2CC2CC2)ccc1N1C[C@@H](C)CC(F)(F)C1.
What is the InChIKey of 6-[5-[[5-(cyclopropylmethyl)triazol-1-yl]methyl]-1-methyltriazol-4-yl]-3-[(5S)-3,3-difluoro-5-methylpiperidin-1-yl]-2-ethylpyridine?
The InChIKey is GBMANXFGOORGJV-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H30F2N8/c1-4-18-20(32-12-15(2)10-23(24,25)14-32)8-7-19(27-18)22-21(31(3)30-28-22)13-33-17(11-26-29-33)9-16-5-6-16/h7-8,11,15-16H,4-6,9-10,12-14H2,1-3H3/t15-/m0/s1.
What are the key properties of 6-[5-[[5-(cyclopropylmethyl)triazol-1-yl]methyl]-1-methyltriazol-4-yl]-3-[(5S)-3,3-difluoro-5-methylpiperidin-1-yl]-2-ethylpyridine?
6-[5-[[5-(cyclopropylmethyl)triazol-1-yl]methyl]-1-methyltriazol-4-yl]-3-[(5S)-3,3-difluoro-5-methylpiperidin-1-yl]-2-ethylpyridine has a molecular weight of 456.55 g/mol, XLogP of 3.51, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[[5-(cyclopropylmethyl)triazol-1-yl]methyl]-1-methyltriazol-4-yl]-3-[(5S)-3,3-difluoro-5-methylpiperidin-1-yl]-2-ethylpyridine is sourced from PubChem (CID 162729778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).