About 5-bromo-3-[(1S)-1-[2-[3-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-methylpyrazol-4-yl]-5-fluorophenyl]ethoxy]-2-methylpyridine
5-bromo-3-[(1S)-1-[2-[3-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-methylpyrazol-4-yl]-5-fluorophenyl]ethoxy]-2-methylpyridine (PubChem CID 167278882) has the molecular formula C26H27BrFN5O
and a molecular weight of 524.44 g/mol. Its IUPAC name is 5-bromo-3-[(1S)-1-[2-[3-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-methylpyrazol-4-yl]-5-fluorophenyl]ethoxy]-2-methylpyridine.
Molecular Properties
| Compound Name | 5-bromo-3-[(1S)-1-[2-[3-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-methylpyrazol-4-yl]-5-fluorophenyl]ethoxy]-2-methylpyridine |
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| PubChem CID | 167278882 |
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| Molecular Formula | C26H27BrFN5O |
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| Molecular Weight | 524.44 g/mol |
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| Exact Mass | 523.14 |
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| IUPAC Name | 5-bromo-3-[(1S)-1-[2-[3-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-methylpyrazol-4-yl]-5-fluorophenyl]ethoxy]-2-methylpyridine |
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| SMILES | Cc1ncc(Br)cc1O[C@@H](C)c1cc(F)ccc1-c1cn(C)nc1Cc1cnn(CC2CC2)c1 |
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| InChI | InChI=1S/C26H27BrFN5O/c1-16-26(9-20(27)12-29-16)34-17(2)23-10-21(28)6-7-22(23)24-15-32(3)31-25(24)8-19-11-30-33(14-19)13-18-4-5-18/h6-7,9-12,14-15,17-18H,4-5,8,13H2,1-3H3/t17-/m0/s1 |
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| InChIKey | FDSPMQNPQSIIRM-KRWDZBQOSA-N |
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| XLogP | 6.03 |
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| TPSA | 57.76 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 524.44 |
| LogP ≤ 5 | 6.03 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 5-bromo-3-[(1S)-1-[2-[3-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-methylpyrazol-4-yl]-5-fluorophenyl]ethoxy]-2-methylpyridine?
The IUPAC name of 5-bromo-3-[(1S)-1-[2-[3-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-methylpyrazol-4-yl]-5-fluorophenyl]ethoxy]-2-methylpyridine (CID 167278882) is 5-bromo-3-[(1S)-1-[2-[3-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-methylpyrazol-4-yl]-5-fluorophenyl]ethoxy]-2-methylpyridine.
What is the SMILES notation for 5-bromo-3-[(1S)-1-[2-[3-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-methylpyrazol-4-yl]-5-fluorophenyl]ethoxy]-2-methylpyridine?
The canonical SMILES for 5-bromo-3-[(1S)-1-[2-[3-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-methylpyrazol-4-yl]-5-fluorophenyl]ethoxy]-2-methylpyridine is Cc1ncc(Br)cc1O[C@@H](C)c1cc(F)ccc1-c1cn(C)nc1Cc1cnn(CC2CC2)c1.
What is the InChIKey of 5-bromo-3-[(1S)-1-[2-[3-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-methylpyrazol-4-yl]-5-fluorophenyl]ethoxy]-2-methylpyridine?
The InChIKey is FDSPMQNPQSIIRM-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H27BrFN5O/c1-16-26(9-20(27)12-29-16)34-17(2)23-10-21(28)6-7-22(23)24-15-32(3)31-25(24)8-19-11-30-33(14-19)13-18-4-5-18/h6-7,9-12,14-15,17-18H,4-5,8,13H2,1-3H3/t17-/m0/s1.
What are the key properties of 5-bromo-3-[(1S)-1-[2-[3-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-methylpyrazol-4-yl]-5-fluorophenyl]ethoxy]-2-methylpyridine?
5-bromo-3-[(1S)-1-[2-[3-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-methylpyrazol-4-yl]-5-fluorophenyl]ethoxy]-2-methylpyridine has a molecular weight of 524.44 g/mol, XLogP of 6.03, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(1S)-1-[2-[3-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-methylpyrazol-4-yl]-5-fluorophenyl]ethoxy]-2-methylpyridine is sourced from PubChem (CID 167278882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).