About [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-quinolin-8-ylmethanone
[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-quinolin-8-ylmethanone (PubChem CID 119098970) has the molecular formula C32H28F3N7O
and a molecular weight of 583.62 g/mol. Its IUPAC name is [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-quinolin-8-ylmethanone.
Molecular Properties
| Compound Name | [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-quinolin-8-ylmethanone |
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| PubChem CID | 119098970 |
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| Molecular Formula | C32H28F3N7O |
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| Molecular Weight | 583.62 g/mol |
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| Exact Mass | 583.23 |
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| IUPAC Name | [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-quinolin-8-ylmethanone |
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| SMILES | Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4cccc5cccnc45)CC3)nc2)c1 |
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| InChI | InChI=1S/C32H28F3N7O/c1-20-16-26(40-29(17-20)41-28-18-23(9-13-36-28)32(33,34)35)22-7-8-27(38-19-22)39-24-10-14-42(15-11-24)31(43)25-6-2-4-21-5-3-12-37-30(21)25/h2-9,12-13,16-19,24H,10-11,14-15H2,1H3,(H,38,39)(H,36,40,41) |
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| InChIKey | JRSTZDDTTUMWGK-UHFFFAOYSA-N |
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| XLogP | 6.87 |
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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 | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 583.62 |
| LogP ≤ 5 | 6.87 |
| 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]-quinolin-8-ylmethanone?
The IUPAC name of [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-quinolin-8-ylmethanone (CID 119098970) is [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-quinolin-8-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]-quinolin-8-ylmethanone?
The canonical SMILES for [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-quinolin-8-ylmethanone is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4cccc5cccnc45)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]-quinolin-8-ylmethanone?
The InChIKey is JRSTZDDTTUMWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F3N7O/c1-20-16-26(40-29(17-20)41-28-18-23(9-13-36-28)32(33,34)35)22-7-8-27(38-19-22)39-24-10-14-42(15-11-24)31(43)25-6-2-4-21-5-3-12-37-30(21)25/h2-9,12-13,16-19,24H,10-11,14-15H2,1H3,(H,38,39)(H,36,40,41).
What are the key properties of [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-quinolin-8-ylmethanone?
[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-quinolin-8-ylmethanone has a molecular weight of 583.62 g/mol, XLogP of 6.87, 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]-quinolin-8-ylmethanone is sourced from PubChem (CID 119098970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).