About 2-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]benzonitrile
2-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]benzonitrile (PubChem CID 119099037) has the molecular formula C30H26F3N7O
and a molecular weight of 557.58 g/mol. Its IUPAC name is 2-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]benzonitrile.
Molecular Properties
| Compound Name | 2-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]benzonitrile |
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| PubChem CID | 119099037 |
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| Molecular Formula | C30H26F3N7O |
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| Molecular Weight | 557.58 g/mol |
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| Exact Mass | 557.22 |
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| IUPAC Name | 2-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]benzonitrile |
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| SMILES | Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4ccccc4C#N)CC3)nc2)c1 |
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| InChI | InChI=1S/C30H26F3N7O/c1-19-14-25(38-28(15-19)39-27-16-22(8-11-35-27)30(31,32)33)21-6-7-26(36-18-21)37-23-9-12-40(13-10-23)29(41)24-5-3-2-4-20(24)17-34/h2-8,11,14-16,18,23H,9-10,12-13H2,1H3,(H,36,37)(H,35,38,39) |
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| InChIKey | FIEKTKCWMYSRGU-UHFFFAOYSA-N |
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| XLogP | 6.20 |
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| TPSA | 106.83 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 557.58 |
| LogP ≤ 5 | 6.20 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]benzonitrile?
The IUPAC name of 2-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]benzonitrile (CID 119099037) is 2-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]benzonitrile.
What is the SMILES notation for 2-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]benzonitrile?
The canonical SMILES for 2-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]benzonitrile is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4ccccc4C#N)CC3)nc2)c1.
What is the InChIKey of 2-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]benzonitrile?
The InChIKey is FIEKTKCWMYSRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N7O/c1-19-14-25(38-28(15-19)39-27-16-22(8-11-35-27)30(31,32)33)21-6-7-26(36-18-21)37-23-9-12-40(13-10-23)29(41)24-5-3-2-4-20(24)17-34/h2-8,11,14-16,18,23H,9-10,12-13H2,1H3,(H,36,37)(H,35,38,39).
What are the key properties of 2-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]benzonitrile?
2-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]benzonitrile has a molecular weight of 557.58 g/mol, XLogP of 6.20, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 119099037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).