About 4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexane-1-carboxylic acid
4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 119098918) has the molecular formula C24H24F3N5O2
and a molecular weight of 471.48 g/mol. Its IUPAC name is 4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexane-1-carboxylic acid.
Molecular Properties
| Compound Name | 4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexane-1-carboxylic acid |
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| PubChem CID | 119098918 |
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| Molecular Formula | C24H24F3N5O2 |
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| Molecular Weight | 471.48 g/mol |
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| Exact Mass | 471.19 |
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| IUPAC Name | 4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexane-1-carboxylic acid |
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| SMILES | Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCC(C(=O)O)CC3)nc2)c1 |
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| InChI | InChI=1S/C24H24F3N5O2/c1-14-10-19(31-22(11-14)32-21-12-17(8-9-28-21)24(25,26)27)16-4-7-20(29-13-16)30-18-5-2-15(3-6-18)23(33)34/h4,7-13,15,18H,2-3,5-6H2,1H3,(H,29,30)(H,33,34)(H,28,31,32) |
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| InChIKey | JYKXBKZQIDOXQU-UHFFFAOYSA-N |
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| XLogP | 5.66 |
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| TPSA | 100.03 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 471.48 |
| LogP ≤ 5 | 5.66 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexane-1-carboxylic acid (CID 119098918) is 4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexane-1-carboxylic acid is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCC(C(=O)O)CC3)nc2)c1.
What is the InChIKey of 4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is JYKXBKZQIDOXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5O2/c1-14-10-19(31-22(11-14)32-21-12-17(8-9-28-21)24(25,26)27)16-4-7-20(29-13-16)30-18-5-2-15(3-6-18)23(33)34/h4,7-13,15,18H,2-3,5-6H2,1H3,(H,29,30)(H,33,34)(H,28,31,32).
What are the key properties of 4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexane-1-carboxylic acid?
4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 471.48 g/mol, XLogP of 5.66, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 119098918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).