About (2S)-3-(1H-imidazol-5-yl)-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]propanoic acid
(2S)-3-(1H-imidazol-5-yl)-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]propanoic acid (PubChem CID 72705766) has the molecular formula C23H20F3N7O2
and a molecular weight of 483.45 g/mol. Its IUPAC name is (2S)-3-(1H-imidazol-5-yl)-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]propanoic acid.
Molecular Properties
| Compound Name | (2S)-3-(1H-imidazol-5-yl)-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]propanoic acid |
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| PubChem CID | 72705766 |
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| Molecular Formula | C23H20F3N7O2 |
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| Molecular Weight | 483.45 g/mol |
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| Exact Mass | 483.16 |
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| IUPAC Name | (2S)-3-(1H-imidazol-5-yl)-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]propanoic acid |
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| SMILES | Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(N[C@@H](Cc3cnc[nH]3)C(=O)O)nc2)c1 |
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| InChI | InChI=1S/C23H20F3N7O2/c1-13-6-15(8-16(7-13)31-22-28-5-4-19(33-22)23(24,25)26)14-2-3-20(29-10-14)32-18(21(34)35)9-17-11-27-12-30-17/h2-8,10-12,18H,9H2,1H3,(H,27,30)(H,29,32)(H,34,35)(H,28,31,33)/t18-/m0/s1 |
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| InChIKey | VYYGIAHZGOHXTC-SFHVURJKSA-N |
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| XLogP | 4.44 |
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| TPSA | 128.71 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 35 |
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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 | 483.45 |
| LogP ≤ 5 | 4.44 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]propanoic acid (CID 72705766) is (2S)-3-(1H-imidazol-5-yl)-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(1H-imidazol-5-yl)-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(1H-imidazol-5-yl)-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]propanoic acid is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(N[C@@H](Cc3cnc[nH]3)C(=O)O)nc2)c1.
What is the InChIKey of (2S)-3-(1H-imidazol-5-yl)-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]propanoic acid?
The InChIKey is VYYGIAHZGOHXTC-SFHVURJKSA-N. The full InChI is InChI=1S/C23H20F3N7O2/c1-13-6-15(8-16(7-13)31-22-28-5-4-19(33-22)23(24,25)26)14-2-3-20(29-10-14)32-18(21(34)35)9-17-11-27-12-30-17/h2-8,10-12,18H,9H2,1H3,(H,27,30)(H,29,32)(H,34,35)(H,28,31,33)/t18-/m0/s1.
What are the key properties of (2S)-3-(1H-imidazol-5-yl)-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]propanoic acid?
(2S)-3-(1H-imidazol-5-yl)-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]propanoic acid has a molecular weight of 483.45 g/mol, XLogP of 4.44, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-imidazol-5-yl)-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]propanoic acid is sourced from PubChem (CID 72705766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).