About 2-(3-chloro-4-fluorophenyl)-6-[(2R)-2-methylpyrrolidin-1-yl]-4-[4-[3-(trifluoromethyl)-2-pyridinyl]phenyl]pyridine
2-(3-chloro-4-fluorophenyl)-6-[(2R)-2-methylpyrrolidin-1-yl]-4-[4-[3-(trifluoromethyl)-2-pyridinyl]phenyl]pyridine (PubChem CID 59737808) has the molecular formula C28H22ClF4N3
and a molecular weight of 511.95 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-6-[(2R)-2-methylpyrrolidin-1-yl]-4-[4-[3-(trifluoromethyl)-2-pyridinyl]phenyl]pyridine.
Molecular Properties
| Compound Name | 2-(3-chloro-4-fluorophenyl)-6-[(2R)-2-methylpyrrolidin-1-yl]-4-[4-[3-(trifluoromethyl)-2-pyridinyl]phenyl]pyridine |
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| PubChem CID | 59737808 |
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| Molecular Formula | C28H22ClF4N3 |
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| Molecular Weight | 511.95 g/mol |
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| Exact Mass | 511.14 |
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| IUPAC Name | 2-(3-chloro-4-fluorophenyl)-6-[(2R)-2-methylpyrrolidin-1-yl]-4-[4-[3-(trifluoromethyl)-2-pyridinyl]phenyl]pyridine |
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| SMILES | C[C@@H]1CCCN1c1cc(-c2ccc(-c3ncccc3C(F)(F)F)cc2)cc(-c2ccc(F)c(Cl)c2)n1 |
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| InChI | InChI=1S/C28H22ClF4N3/c1-17-4-3-13-36(17)26-16-21(15-25(35-26)20-10-11-24(30)23(29)14-20)18-6-8-19(9-7-18)27-22(28(31,32)33)5-2-12-34-27/h2,5-12,14-17H,3-4,13H2,1H3/t17-/m1/s1 |
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| InChIKey | OBCAAAGIZGPXPJ-QGZVFWFLSA-N |
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| XLogP | 8.28 |
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| TPSA | 29.02 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 4 |
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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 | 511.95 |
| LogP ≤ 5 | 8.28 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
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Frequently Asked Questions
What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)-6-[(2R)-2-methylpyrrolidin-1-yl]-4-[4-[3-(trifluoromethyl)-2-pyridinyl]phenyl]pyridine?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)-6-[(2R)-2-methylpyrrolidin-1-yl]-4-[4-[3-(trifluoromethyl)-2-pyridinyl]phenyl]pyridine (CID 59737808) is 2-(3-chloro-4-fluorophenyl)-6-[(2R)-2-methylpyrrolidin-1-yl]-4-[4-[3-(trifluoromethyl)-2-pyridinyl]phenyl]pyridine.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-6-[(2R)-2-methylpyrrolidin-1-yl]-4-[4-[3-(trifluoromethyl)-2-pyridinyl]phenyl]pyridine?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-6-[(2R)-2-methylpyrrolidin-1-yl]-4-[4-[3-(trifluoromethyl)-2-pyridinyl]phenyl]pyridine is C[C@@H]1CCCN1c1cc(-c2ccc(-c3ncccc3C(F)(F)F)cc2)cc(-c2ccc(F)c(Cl)c2)n1.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-6-[(2R)-2-methylpyrrolidin-1-yl]-4-[4-[3-(trifluoromethyl)-2-pyridinyl]phenyl]pyridine?
The InChIKey is OBCAAAGIZGPXPJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H22ClF4N3/c1-17-4-3-13-36(17)26-16-21(15-25(35-26)20-10-11-24(30)23(29)14-20)18-6-8-19(9-7-18)27-22(28(31,32)33)5-2-12-34-27/h2,5-12,14-17H,3-4,13H2,1H3/t17-/m1/s1.
What are the key properties of 2-(3-chloro-4-fluorophenyl)-6-[(2R)-2-methylpyrrolidin-1-yl]-4-[4-[3-(trifluoromethyl)-2-pyridinyl]phenyl]pyridine?
2-(3-chloro-4-fluorophenyl)-6-[(2R)-2-methylpyrrolidin-1-yl]-4-[4-[3-(trifluoromethyl)-2-pyridinyl]phenyl]pyridine has a molecular weight of 511.95 g/mol, XLogP of 8.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)-6-[(2R)-2-methylpyrrolidin-1-yl]-4-[4-[3-(trifluoromethyl)-2-pyridinyl]phenyl]pyridine is sourced from PubChem (CID 59737808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).