About 6-[4-[2-[1-(3-cyano-2-pyridinyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile
6-[4-[2-[1-(3-cyano-2-pyridinyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile (PubChem CID 53329869) has the molecular formula C27H23F3N8O
and a molecular weight of 532.53 g/mol. Its IUPAC name is 6-[4-[2-[1-(3-cyano-2-pyridinyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile.
Molecular Properties
| Compound Name | 6-[4-[2-[1-(3-cyano-2-pyridinyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile |
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| PubChem CID | 53329869 |
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| Molecular Formula | C27H23F3N8O |
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| Molecular Weight | 532.53 g/mol |
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| Exact Mass | 532.19 |
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| IUPAC Name | 6-[4-[2-[1-(3-cyano-2-pyridinyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile |
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| SMILES | Cn1nnc2c(C#N)nc(-c3ccc(OCCC4CCN(c5ncccc5C#N)CC4)c(C(F)(F)F)c3)cc21 |
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| InChI | InChI=1S/C27H23F3N8O/c1-37-23-14-21(34-22(16-32)25(23)35-36-37)18-4-5-24(20(13-18)27(28,29)30)39-12-8-17-6-10-38(11-7-17)26-19(15-31)3-2-9-33-26/h2-5,9,13-14,17H,6-8,10-12H2,1H3 |
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| InChIKey | NFBJABWJFQELAH-UHFFFAOYSA-N |
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| XLogP | 4.87 |
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| TPSA | 116.54 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 532.53 |
| LogP ≤ 5 | 4.87 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of 6-[4-[2-[1-(3-cyano-2-pyridinyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile?
The IUPAC name of 6-[4-[2-[1-(3-cyano-2-pyridinyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile (CID 53329869) is 6-[4-[2-[1-(3-cyano-2-pyridinyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile.
What is the SMILES notation for 6-[4-[2-[1-(3-cyano-2-pyridinyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile?
The canonical SMILES for 6-[4-[2-[1-(3-cyano-2-pyridinyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile is Cn1nnc2c(C#N)nc(-c3ccc(OCCC4CCN(c5ncccc5C#N)CC4)c(C(F)(F)F)c3)cc21.
What is the InChIKey of 6-[4-[2-[1-(3-cyano-2-pyridinyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile?
The InChIKey is NFBJABWJFQELAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N8O/c1-37-23-14-21(34-22(16-32)25(23)35-36-37)18-4-5-24(20(13-18)27(28,29)30)39-12-8-17-6-10-38(11-7-17)26-19(15-31)3-2-9-33-26/h2-5,9,13-14,17H,6-8,10-12H2,1H3.
What are the key properties of 6-[4-[2-[1-(3-cyano-2-pyridinyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile?
6-[4-[2-[1-(3-cyano-2-pyridinyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile has a molecular weight of 532.53 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-[1-(3-cyano-2-pyridinyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile is sourced from PubChem (CID 53329869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).