About [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-pyridin-4-ylmethanone
[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-pyridin-4-ylmethanone (PubChem CID 119099009) 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-4-ylmethanone.
Molecular Properties
| Compound Name | [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-pyridin-4-ylmethanone |
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| PubChem CID | 119099009 |
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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-4-ylmethanone |
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| SMILES | Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4ccncc4)CC3)nc2)c1 |
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| InChI | InChI=1S/C28H26F3N7O/c1-18-14-23(36-26(15-18)37-25-16-21(6-11-33-25)28(29,30)31)20-2-3-24(34-17-20)35-22-7-12-38(13-8-22)27(39)19-4-9-32-10-5-19/h2-6,9-11,14-17,22H,7-8,12-13H2,1H3,(H,34,35)(H,33,36,37) |
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| InChIKey | PSIMLESTUHSHCB-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 |
|---|
| 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-4-ylmethanone?
The IUPAC name of [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-pyridin-4-ylmethanone (CID 119099009) is [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-pyridin-4-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-4-ylmethanone?
The canonical SMILES for [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-pyridin-4-ylmethanone is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4ccncc4)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-4-ylmethanone?
The InChIKey is PSIMLESTUHSHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N7O/c1-18-14-23(36-26(15-18)37-25-16-21(6-11-33-25)28(29,30)31)20-2-3-24(34-17-20)35-22-7-12-38(13-8-22)27(39)19-4-9-32-10-5-19/h2-6,9-11,14-17,22H,7-8,12-13H2,1H3,(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-4-ylmethanone?
[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-pyridin-4-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-4-ylmethanone is sourced from PubChem (CID 119099009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).