About [(2R)-1-[2-chloro-6-[(Z)-2-fluoro-2-(4-pyridazin-4-ylpyrimidin-2-yl)ethenyl]-3-phenoxyphenyl]pyrrolidin-2-yl]methanamine
[(2R)-1-[2-chloro-6-[(Z)-2-fluoro-2-(4-pyridazin-4-ylpyrimidin-2-yl)ethenyl]-3-phenoxyphenyl]pyrrolidin-2-yl]methanamine (PubChem CID 171629990) has the molecular formula C27H24ClFN6O
and a molecular weight of 502.98 g/mol. Its IUPAC name is [(2R)-1-[2-chloro-6-[(Z)-2-fluoro-2-(4-pyridazin-4-ylpyrimidin-2-yl)ethenyl]-3-phenoxyphenyl]pyrrolidin-2-yl]methanamine.
Molecular Properties
| Compound Name | [(2R)-1-[2-chloro-6-[(Z)-2-fluoro-2-(4-pyridazin-4-ylpyrimidin-2-yl)ethenyl]-3-phenoxyphenyl]pyrrolidin-2-yl]methanamine |
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| PubChem CID | 171629990 |
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| Molecular Formula | C27H24ClFN6O |
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| Molecular Weight | 502.98 g/mol |
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| Exact Mass | 502.17 |
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| IUPAC Name | [(2R)-1-[2-chloro-6-[(Z)-2-fluoro-2-(4-pyridazin-4-ylpyrimidin-2-yl)ethenyl]-3-phenoxyphenyl]pyrrolidin-2-yl]methanamine |
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| SMILES | NC[C@H]1CCCN1c1c(/C=C(\F)c2nccc(-c3ccnnc3)n2)ccc(Oc2ccccc2)c1Cl |
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| InChI | InChI=1S/C27H24ClFN6O/c28-25-24(36-21-6-2-1-3-7-21)9-8-18(26(25)35-14-4-5-20(35)16-30)15-22(29)27-31-12-11-23(34-27)19-10-13-32-33-17-19/h1-3,6-13,15,17,20H,4-5,14,16,30H2/b22-15-/t20-/m1/s1 |
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| InChIKey | ZKXVLBHHQSXFBG-AREJXAQWSA-N |
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| XLogP | 5.77 |
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| TPSA | 90.05 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 502.98 |
| LogP ≤ 5 | 5.77 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of [(2R)-1-[2-chloro-6-[(Z)-2-fluoro-2-(4-pyridazin-4-ylpyrimidin-2-yl)ethenyl]-3-phenoxyphenyl]pyrrolidin-2-yl]methanamine?
The IUPAC name of [(2R)-1-[2-chloro-6-[(Z)-2-fluoro-2-(4-pyridazin-4-ylpyrimidin-2-yl)ethenyl]-3-phenoxyphenyl]pyrrolidin-2-yl]methanamine (CID 171629990) is [(2R)-1-[2-chloro-6-[(Z)-2-fluoro-2-(4-pyridazin-4-ylpyrimidin-2-yl)ethenyl]-3-phenoxyphenyl]pyrrolidin-2-yl]methanamine.
What is the SMILES notation for [(2R)-1-[2-chloro-6-[(Z)-2-fluoro-2-(4-pyridazin-4-ylpyrimidin-2-yl)ethenyl]-3-phenoxyphenyl]pyrrolidin-2-yl]methanamine?
The canonical SMILES for [(2R)-1-[2-chloro-6-[(Z)-2-fluoro-2-(4-pyridazin-4-ylpyrimidin-2-yl)ethenyl]-3-phenoxyphenyl]pyrrolidin-2-yl]methanamine is NC[C@H]1CCCN1c1c(/C=C(\F)c2nccc(-c3ccnnc3)n2)ccc(Oc2ccccc2)c1Cl.
What is the InChIKey of [(2R)-1-[2-chloro-6-[(Z)-2-fluoro-2-(4-pyridazin-4-ylpyrimidin-2-yl)ethenyl]-3-phenoxyphenyl]pyrrolidin-2-yl]methanamine?
The InChIKey is ZKXVLBHHQSXFBG-AREJXAQWSA-N. The full InChI is InChI=1S/C27H24ClFN6O/c28-25-24(36-21-6-2-1-3-7-21)9-8-18(26(25)35-14-4-5-20(35)16-30)15-22(29)27-31-12-11-23(34-27)19-10-13-32-33-17-19/h1-3,6-13,15,17,20H,4-5,14,16,30H2/b22-15-/t20-/m1/s1.
What are the key properties of [(2R)-1-[2-chloro-6-[(Z)-2-fluoro-2-(4-pyridazin-4-ylpyrimidin-2-yl)ethenyl]-3-phenoxyphenyl]pyrrolidin-2-yl]methanamine?
[(2R)-1-[2-chloro-6-[(Z)-2-fluoro-2-(4-pyridazin-4-ylpyrimidin-2-yl)ethenyl]-3-phenoxyphenyl]pyrrolidin-2-yl]methanamine has a molecular weight of 502.98 g/mol, XLogP of 5.77, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[2-chloro-6-[(Z)-2-fluoro-2-(4-pyridazin-4-ylpyrimidin-2-yl)ethenyl]-3-phenoxyphenyl]pyrrolidin-2-yl]methanamine is sourced from PubChem (CID 171629990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).