About (2R)-1-[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid
(2R)-1-[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid (PubChem CID 118307582) has the molecular formula C23H21F3N4O4S
and a molecular weight of 506.51 g/mol. Its IUPAC name is (2R)-1-[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid.
Molecular Properties
| Compound Name | (2R)-1-[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid |
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| PubChem CID | 118307582 |
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| Molecular Formula | C23H21F3N4O4S |
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| Molecular Weight | 506.51 g/mol |
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| Exact Mass | 506.12 |
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| IUPAC Name | (2R)-1-[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid |
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| SMILES | Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cccc(S(=O)(=O)N3CCC[C@@H]3C(=O)O)c2)c1 |
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| InChI | InChI=1S/C23H21F3N4O4S/c1-14-10-16(12-17(11-14)28-22-27-8-7-20(29-22)23(24,25)26)15-4-2-5-18(13-15)35(33,34)30-9-3-6-19(30)21(31)32/h2,4-5,7-8,10-13,19H,3,6,9H2,1H3,(H,31,32)(H,27,28,29)/t19-/m1/s1 |
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| InChIKey | XYCRTELCPHNNJF-LJQANCHMSA-N |
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| XLogP | 4.45 |
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| TPSA | 112.49 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 506.51 |
| LogP ≤ 5 | 4.45 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of (2R)-1-[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid (CID 118307582) is (2R)-1-[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cccc(S(=O)(=O)N3CCC[C@@H]3C(=O)O)c2)c1.
What is the InChIKey of (2R)-1-[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The InChIKey is XYCRTELCPHNNJF-LJQANCHMSA-N. The full InChI is InChI=1S/C23H21F3N4O4S/c1-14-10-16(12-17(11-14)28-22-27-8-7-20(29-22)23(24,25)26)15-4-2-5-18(13-15)35(33,34)30-9-3-6-19(30)21(31)32/h2,4-5,7-8,10-13,19H,3,6,9H2,1H3,(H,31,32)(H,27,28,29)/t19-/m1/s1.
What are the key properties of (2R)-1-[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid?
(2R)-1-[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 506.51 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 118307582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).