About [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-pyridin-2-ylmethanone
[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-pyridin-2-ylmethanone (PubChem CID 119099029) has the molecular formula C28H26F3N7O
and a molecular weight of 533.56 g/mol. Its IUPAC name is [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-pyridin-2-ylmethanone.
Molecular Properties
| Compound Name | [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-pyridin-2-ylmethanone |
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| PubChem CID | 119099029 |
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| Molecular Formula | C28H26F3N7O |
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| Molecular Weight | 533.56 g/mol |
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| Exact Mass | 533.22 |
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| IUPAC Name | [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-pyridin-2-ylmethanone |
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| SMILES | Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4ccccn4)CC3)nc2)c1 |
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| InChI | InChI=1S/C28H26F3N7O/c1-18-14-23(36-26(15-18)37-25-16-20(7-11-33-25)28(29,30)31)19-5-6-24(34-17-19)35-21-8-12-38(13-9-21)27(39)22-4-2-3-10-32-22/h2-7,10-11,14-17,21H,8-9,12-13H2,1H3,(H,34,35)(H,33,36,37) |
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| InChIKey | QUVRBHLBGHZGFH-UHFFFAOYSA-N |
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| XLogP | 5.72 |
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| TPSA | 95.93 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 | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 533.56 |
| LogP ≤ 5 | 5.72 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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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]piperidin-1-yl]-pyridin-2-ylmethanone?
The IUPAC name of [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-pyridin-2-ylmethanone (CID 119099029) is [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-pyridin-2-ylmethanone.
What is the SMILES notation for [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-pyridin-2-ylmethanone?
The canonical SMILES for [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-pyridin-2-ylmethanone is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4ccccn4)CC3)nc2)c1.
What is the InChIKey of [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-pyridin-2-ylmethanone?
The InChIKey is QUVRBHLBGHZGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N7O/c1-18-14-23(36-26(15-18)37-25-16-20(7-11-33-25)28(29,30)31)19-5-6-24(34-17-19)35-21-8-12-38(13-9-21)27(39)22-4-2-3-10-32-22/h2-7,10-11,14-17,21H,8-9,12-13H2,1H3,(H,34,35)(H,33,36,37).
What are the key properties of [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-pyridin-2-ylmethanone?
[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-pyridin-2-ylmethanone has a molecular weight of 533.56 g/mol, XLogP of 5.72, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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]piperidin-1-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 119099029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).