About 5-chloro-2-(6-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)pyridine;2-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one
5-chloro-2-(6-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)pyridine;2-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one (PubChem CID 69338057) has the molecular formula C36H29ClF2N2O5S2
and a molecular weight of 707.22 g/mol. Its IUPAC name is 5-chloro-2-(6-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)pyridine;2-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one.
Molecular Properties
| Compound Name | 5-chloro-2-(6-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)pyridine;2-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one |
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| PubChem CID | 69338057 |
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| Molecular Formula | C36H29ClF2N2O5S2 |
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| Molecular Weight | 707.22 g/mol |
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| Exact Mass | 706.12 |
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| IUPAC Name | 5-chloro-2-(6-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)pyridine;2-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one |
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| SMILES | CS(=O)(=O)c1ccc(C2=C(c3cc(F)cc(F)c3)C(=O)CC2)cc1.Cc1ccc(-c2ncc(Cl)cc2-c2ccc(S(C)(=O)=O)cc2)cn1 |
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| InChI | InChI=1S/C18H15ClN2O2S.C18H14F2O3S/c1-12-3-4-14(10-20-12)18-17(9-15(19)11-21-18)13-5-7-16(8-6-13)24(2,22)23;1-24(22,23)15-4-2-11(3-5-15)16-6-7-17(21)18(16)12-8-13(19)10-14(20)9-12/h3-11H,1-2H3;2-5,8-10H,6-7H2,1H3 |
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| InChIKey | ZKOGUQRAGHOZOF-UHFFFAOYSA-N |
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| XLogP | 7.82 |
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| TPSA | 111.13 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 48 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 707.22 |
| LogP ≤ 5 | 7.82 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-chloro-2-(6-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)pyridine;2-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one?
The IUPAC name of 5-chloro-2-(6-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)pyridine;2-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one (CID 69338057) is 5-chloro-2-(6-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)pyridine;2-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one.
What is the SMILES notation for 5-chloro-2-(6-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)pyridine;2-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one?
The canonical SMILES for 5-chloro-2-(6-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)pyridine;2-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one is CS(=O)(=O)c1ccc(C2=C(c3cc(F)cc(F)c3)C(=O)CC2)cc1.Cc1ccc(-c2ncc(Cl)cc2-c2ccc(S(C)(=O)=O)cc2)cn1.
What is the InChIKey of 5-chloro-2-(6-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)pyridine;2-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one?
The InChIKey is ZKOGUQRAGHOZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O2S.C18H14F2O3S/c1-12-3-4-14(10-20-12)18-17(9-15(19)11-21-18)13-5-7-16(8-6-13)24(2,22)23;1-24(22,23)15-4-2-11(3-5-15)16-6-7-17(21)18(16)12-8-13(19)10-14(20)9-12/h3-11H,1-2H3;2-5,8-10H,6-7H2,1H3.
What are the key properties of 5-chloro-2-(6-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)pyridine;2-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one?
5-chloro-2-(6-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)pyridine;2-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one has a molecular weight of 707.22 g/mol, XLogP of 7.82, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(6-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)pyridine;2-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one is sourced from PubChem (CID 69338057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).