About 2-[[(2S)-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]pyrrolidine-2-carbonyl]amino]acetic acid
2-[[(2S)-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]pyrrolidine-2-carbonyl]amino]acetic acid (PubChem CID 72703835) has the molecular formula C24H23F3N6O3
and a molecular weight of 500.48 g/mol. Its IUPAC name is 2-[[(2S)-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]pyrrolidine-2-carbonyl]amino]acetic acid.
Molecular Properties
| Compound Name | 2-[[(2S)-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]pyrrolidine-2-carbonyl]amino]acetic acid |
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| PubChem CID | 72703835 |
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| Molecular Formula | C24H23F3N6O3 |
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| Molecular Weight | 500.48 g/mol |
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| Exact Mass | 500.18 |
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| IUPAC Name | 2-[[(2S)-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]pyrrolidine-2-carbonyl]amino]acetic acid |
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| SMILES | Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(N3CCC[C@H]3C(=O)NCC(=O)O)nc2)c1 |
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| InChI | InChI=1S/C24H23F3N6O3/c1-14-9-16(11-17(10-14)31-23-28-7-6-19(32-23)24(25,26)27)15-4-5-20(29-12-15)33-8-2-3-18(33)22(36)30-13-21(34)35/h4-7,9-12,18H,2-3,8,13H2,1H3,(H,30,36)(H,34,35)(H,28,31,32)/t18-/m0/s1 |
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| InChIKey | SRFREHVTNZUBEQ-SFHVURJKSA-N |
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| XLogP | 3.78 |
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| TPSA | 120.34 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 500.48 |
| LogP ≤ 5 | 3.78 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 2-[[(2S)-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]pyrrolidine-2-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]pyrrolidine-2-carbonyl]amino]acetic acid (CID 72703835) is 2-[[(2S)-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]pyrrolidine-2-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]pyrrolidine-2-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]pyrrolidine-2-carbonyl]amino]acetic acid is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(N3CCC[C@H]3C(=O)NCC(=O)O)nc2)c1.
What is the InChIKey of 2-[[(2S)-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]pyrrolidine-2-carbonyl]amino]acetic acid?
The InChIKey is SRFREHVTNZUBEQ-SFHVURJKSA-N. The full InChI is InChI=1S/C24H23F3N6O3/c1-14-9-16(11-17(10-14)31-23-28-7-6-19(32-23)24(25,26)27)15-4-5-20(29-12-15)33-8-2-3-18(33)22(36)30-13-21(34)35/h4-7,9-12,18H,2-3,8,13H2,1H3,(H,30,36)(H,34,35)(H,28,31,32)/t18-/m0/s1.
What are the key properties of 2-[[(2S)-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]pyrrolidine-2-carbonyl]amino]acetic acid?
2-[[(2S)-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]pyrrolidine-2-carbonyl]amino]acetic acid has a molecular weight of 500.48 g/mol, XLogP of 3.78, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]pyrrolidine-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 72703835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).