About 1-[2-[[2-[(1-methylpyrrol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
1-[2-[[2-[(1-methylpyrrol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 68533110) has the molecular formula C28H26F3N5O3
and a molecular weight of 537.54 g/mol. Its IUPAC name is 1-[2-[[2-[(1-methylpyrrol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea.
Molecular Properties
| Compound Name | 1-[2-[[2-[(1-methylpyrrol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea |
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| PubChem CID | 68533110 |
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| Molecular Formula | C28H26F3N5O3 |
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| Molecular Weight | 537.54 g/mol |
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| Exact Mass | 537.20 |
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| IUPAC Name | 1-[2-[[2-[(1-methylpyrrol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea |
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| SMILES | Cn1cccc1CN1CCc2c(cccc2Oc2ncccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)C1 |
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| InChI | InChI=1S/C28H26F3N5O3/c1-35-15-4-6-21(35)18-36-16-13-23-19(17-36)5-2-8-25(23)38-26-24(7-3-14-32-26)34-27(37)33-20-9-11-22(12-10-20)39-28(29,30)31/h2-12,14-15H,13,16-18H2,1H3,(H2,33,34,37) |
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| InChIKey | ZTBZQWSMZSDQSH-UHFFFAOYSA-N |
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| XLogP | 6.31 |
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| TPSA | 80.65 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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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 | 537.54 |
| LogP ≤ 5 | 6.31 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 1-[2-[[2-[(1-methylpyrrol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[2-[[2-[(1-methylpyrrol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 68533110) is 1-[2-[[2-[(1-methylpyrrol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[2-[[2-[(1-methylpyrrol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[2-[[2-[(1-methylpyrrol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea is Cn1cccc1CN1CCc2c(cccc2Oc2ncccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)C1.
What is the InChIKey of 1-[2-[[2-[(1-methylpyrrol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is ZTBZQWSMZSDQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N5O3/c1-35-15-4-6-21(35)18-36-16-13-23-19(17-36)5-2-8-25(23)38-26-24(7-3-14-32-26)34-27(37)33-20-9-11-22(12-10-20)39-28(29,30)31/h2-12,14-15H,13,16-18H2,1H3,(H2,33,34,37).
What are the key properties of 1-[2-[[2-[(1-methylpyrrol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[2-[[2-[(1-methylpyrrol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 537.54 g/mol, XLogP of 6.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-[(1-methylpyrrol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 68533110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).