About 3-[(2R)-1-[[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]methyl]pyrrolidin-2-yl]-1-methylpyrazole-5-carbonitrile
3-[(2R)-1-[[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]methyl]pyrrolidin-2-yl]-1-methylpyrazole-5-carbonitrile (PubChem CID 156705836) has the molecular formula C23H24BrFN6O
and a molecular weight of 499.39 g/mol. Its IUPAC name is 3-[(2R)-1-[[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]methyl]pyrrolidin-2-yl]-1-methylpyrazole-5-carbonitrile.
Molecular Properties
| Compound Name | 3-[(2R)-1-[[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]methyl]pyrrolidin-2-yl]-1-methylpyrazole-5-carbonitrile |
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| PubChem CID | 156705836 |
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| Molecular Formula | C23H24BrFN6O |
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| Molecular Weight | 499.39 g/mol |
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| Exact Mass | 498.12 |
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| IUPAC Name | 3-[(2R)-1-[[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]methyl]pyrrolidin-2-yl]-1-methylpyrazole-5-carbonitrile |
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| SMILES | C[C@@H](Oc1cc(Br)cnc1N)c1cc(F)ccc1CN1CCC[C@@H]1c1cc(C#N)n(C)n1 |
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| InChI | InChI=1S/C23H24BrFN6O/c1-14(32-22-8-16(24)12-28-23(22)27)19-9-17(25)6-5-15(19)13-31-7-3-4-21(31)20-10-18(11-26)30(2)29-20/h5-6,8-10,12,14,21H,3-4,7,13H2,1-2H3,(H2,27,28)/t14-,21-/m1/s1 |
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| InChIKey | RVCBMVPDXKGSOK-SPLOXXLWSA-N |
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| XLogP | 4.65 |
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| TPSA | 92.99 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 499.39 |
| LogP ≤ 5 | 4.65 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze 3-[(2R)-1-[[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]methyl]pyrrolidin-2-yl]-1-methylpyrazole-5-carbonitrile with MolForge
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Frequently Asked Questions
What is the IUPAC name of 3-[(2R)-1-[[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]methyl]pyrrolidin-2-yl]-1-methylpyrazole-5-carbonitrile?
The IUPAC name of 3-[(2R)-1-[[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]methyl]pyrrolidin-2-yl]-1-methylpyrazole-5-carbonitrile (CID 156705836) is 3-[(2R)-1-[[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]methyl]pyrrolidin-2-yl]-1-methylpyrazole-5-carbonitrile.
What is the SMILES notation for 3-[(2R)-1-[[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]methyl]pyrrolidin-2-yl]-1-methylpyrazole-5-carbonitrile?
The canonical SMILES for 3-[(2R)-1-[[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]methyl]pyrrolidin-2-yl]-1-methylpyrazole-5-carbonitrile is C[C@@H](Oc1cc(Br)cnc1N)c1cc(F)ccc1CN1CCC[C@@H]1c1cc(C#N)n(C)n1.
What is the InChIKey of 3-[(2R)-1-[[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]methyl]pyrrolidin-2-yl]-1-methylpyrazole-5-carbonitrile?
The InChIKey is RVCBMVPDXKGSOK-SPLOXXLWSA-N. The full InChI is InChI=1S/C23H24BrFN6O/c1-14(32-22-8-16(24)12-28-23(22)27)19-9-17(25)6-5-15(19)13-31-7-3-4-21(31)20-10-18(11-26)30(2)29-20/h5-6,8-10,12,14,21H,3-4,7,13H2,1-2H3,(H2,27,28)/t14-,21-/m1/s1.
What are the key properties of 3-[(2R)-1-[[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]methyl]pyrrolidin-2-yl]-1-methylpyrazole-5-carbonitrile?
3-[(2R)-1-[[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]methyl]pyrrolidin-2-yl]-1-methylpyrazole-5-carbonitrile has a molecular weight of 499.39 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-1-[[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]methyl]pyrrolidin-2-yl]-1-methylpyrazole-5-carbonitrile is sourced from PubChem (CID 156705836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).