About 3-[3-[[3-cyano-6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]amino]phenyl]propanoic acid
3-[3-[[3-cyano-6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]amino]phenyl]propanoic acid (PubChem CID 171347572) has the molecular formula C22H24F3N5O2
and a molecular weight of 447.46 g/mol. Its IUPAC name is 3-[3-[[3-cyano-6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]amino]phenyl]propanoic acid.
Molecular Properties
| Compound Name | 3-[3-[[3-cyano-6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]amino]phenyl]propanoic acid |
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| PubChem CID | 171347572 |
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| Molecular Formula | C22H24F3N5O2 |
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| Molecular Weight | 447.46 g/mol |
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| Exact Mass | 447.19 |
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| IUPAC Name | 3-[3-[[3-cyano-6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]amino]phenyl]propanoic acid |
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| SMILES | CN(C)[C@H]1CCN(c2cc(C(F)(F)F)c(C#N)c(Nc3cccc(CCC(=O)O)c3)n2)C1 |
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| InChI | InChI=1S/C22H24F3N5O2/c1-29(2)16-8-9-30(13-16)19-11-18(22(23,24)25)17(12-26)21(28-19)27-15-5-3-4-14(10-15)6-7-20(31)32/h3-5,10-11,16H,6-9,13H2,1-2H3,(H,27,28)(H,31,32)/t16-/m0/s1 |
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| InChIKey | OHVAMQAMWOAHLX-INIZCTEOSA-N |
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| XLogP | 3.87 |
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| TPSA | 92.49 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 32 |
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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 | 447.46 |
| LogP ≤ 5 | 3.87 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 3-[3-[[3-cyano-6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]amino]phenyl]propanoic acid?
The IUPAC name of 3-[3-[[3-cyano-6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]amino]phenyl]propanoic acid (CID 171347572) is 3-[3-[[3-cyano-6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[3-cyano-6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]amino]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[[3-cyano-6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]amino]phenyl]propanoic acid is CN(C)[C@H]1CCN(c2cc(C(F)(F)F)c(C#N)c(Nc3cccc(CCC(=O)O)c3)n2)C1.
What is the InChIKey of 3-[3-[[3-cyano-6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]amino]phenyl]propanoic acid?
The InChIKey is OHVAMQAMWOAHLX-INIZCTEOSA-N. The full InChI is InChI=1S/C22H24F3N5O2/c1-29(2)16-8-9-30(13-16)19-11-18(22(23,24)25)17(12-26)21(28-19)27-15-5-3-4-14(10-15)6-7-20(31)32/h3-5,10-11,16H,6-9,13H2,1-2H3,(H,27,28)(H,31,32)/t16-/m0/s1.
What are the key properties of 3-[3-[[3-cyano-6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]amino]phenyl]propanoic acid?
3-[3-[[3-cyano-6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]amino]phenyl]propanoic acid has a molecular weight of 447.46 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[3-cyano-6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 171347572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).