About 5-[[5-[4-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]-2-methoxyphenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile
5-[[5-[4-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]-2-methoxyphenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile (PubChem CID 146047511) has the molecular formula C24H26FN7O
and a molecular weight of 447.52 g/mol. Its IUPAC name is 5-[[5-[4-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]-2-methoxyphenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile.
Molecular Properties
| Compound Name | 5-[[5-[4-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]-2-methoxyphenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile |
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| PubChem CID | 146047511 |
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| Molecular Formula | C24H26FN7O |
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| Molecular Weight | 447.52 g/mol |
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| Exact Mass | 447.22 |
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| IUPAC Name | 5-[[5-[4-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]-2-methoxyphenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile |
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| SMILES | COc1cc(CN[C@H](C)c2ccc(F)cc2)ccc1C1CC(Nc2cnc(C#N)cn2)NN1 |
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| InChI | InChI=1S/C24H26FN7O/c1-15(17-4-6-18(25)7-5-17)27-12-16-3-8-20(22(9-16)33-2)21-10-23(32-31-21)30-24-14-28-19(11-26)13-29-24/h3-9,13-15,21,23,27,31-32H,10,12H2,1-2H3,(H,29,30)/t15-,21?,23?/m1/s1 |
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| InChIKey | DCKBIGRVRVOBSO-UWFASSMRSA-N |
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| XLogP | 3.32 |
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| TPSA | 106.92 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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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 | 447.52 |
| LogP ≤ 5 | 3.32 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 5-[[5-[4-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]-2-methoxyphenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile?
The IUPAC name of 5-[[5-[4-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]-2-methoxyphenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile (CID 146047511) is 5-[[5-[4-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]-2-methoxyphenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile.
What is the SMILES notation for 5-[[5-[4-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]-2-methoxyphenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile?
The canonical SMILES for 5-[[5-[4-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]-2-methoxyphenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile is COc1cc(CN[C@H](C)c2ccc(F)cc2)ccc1C1CC(Nc2cnc(C#N)cn2)NN1.
What is the InChIKey of 5-[[5-[4-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]-2-methoxyphenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile?
The InChIKey is DCKBIGRVRVOBSO-UWFASSMRSA-N. The full InChI is InChI=1S/C24H26FN7O/c1-15(17-4-6-18(25)7-5-17)27-12-16-3-8-20(22(9-16)33-2)21-10-23(32-31-21)30-24-14-28-19(11-26)13-29-24/h3-9,13-15,21,23,27,31-32H,10,12H2,1-2H3,(H,29,30)/t15-,21?,23?/m1/s1.
What are the key properties of 5-[[5-[4-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]-2-methoxyphenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile?
5-[[5-[4-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]-2-methoxyphenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile has a molecular weight of 447.52 g/mol, XLogP of 3.32, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[4-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]-2-methoxyphenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile is sourced from PubChem (CID 146047511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).