About (Z)-1-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[5-[6-(4-methylsulfonylphenyl)-2-pyridinyl]-1H-imidazol-2-yl]prop-2-en-1-imine
(Z)-1-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[5-[6-(4-methylsulfonylphenyl)-2-pyridinyl]-1H-imidazol-2-yl]prop-2-en-1-imine (PubChem CID 136950084) has the molecular formula C28H26FN5O2S
and a molecular weight of 515.61 g/mol. Its IUPAC name is (Z)-1-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[5-[6-(4-methylsulfonylphenyl)-2-pyridinyl]-1H-imidazol-2-yl]prop-2-en-1-imine.
Molecular Properties
| Compound Name | (Z)-1-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[5-[6-(4-methylsulfonylphenyl)-2-pyridinyl]-1H-imidazol-2-yl]prop-2-en-1-imine |
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| PubChem CID | 136950084 |
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| Molecular Formula | C28H26FN5O2S |
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| Molecular Weight | 515.61 g/mol |
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| Exact Mass | 515.18 |
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| IUPAC Name | (Z)-1-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[5-[6-(4-methylsulfonylphenyl)-2-pyridinyl]-1H-imidazol-2-yl]prop-2-en-1-imine |
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| SMILES | [H]/N=C(/C=C\c1ncc(-c2cccc(-c3ccc(S(C)(=O)=O)cc3)n2)[nH]1)N1CCC[C@@H]1c1cccc(F)c1 |
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| InChI | InChI=1S/C28H26FN5O2S/c1-37(35,36)22-12-10-19(11-13-22)23-7-3-8-24(32-23)25-18-31-28(33-25)15-14-27(30)34-16-4-9-26(34)20-5-2-6-21(29)17-20/h2-3,5-8,10-15,17-18,26,30H,4,9,16H2,1H3,(H,31,33)/b15-14-,30-27-/t26-/m1/s1 |
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| InChIKey | NAYDJMCHRWXOBF-MVIAEMBUSA-N |
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| XLogP | 5.51 |
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| TPSA | 102.80 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 515.61 |
| LogP ≤ 5 | 5.51 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (Z)-1-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[5-[6-(4-methylsulfonylphenyl)-2-pyridinyl]-1H-imidazol-2-yl]prop-2-en-1-imine?
The IUPAC name of (Z)-1-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[5-[6-(4-methylsulfonylphenyl)-2-pyridinyl]-1H-imidazol-2-yl]prop-2-en-1-imine (CID 136950084) is (Z)-1-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[5-[6-(4-methylsulfonylphenyl)-2-pyridinyl]-1H-imidazol-2-yl]prop-2-en-1-imine.
What is the SMILES notation for (Z)-1-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[5-[6-(4-methylsulfonylphenyl)-2-pyridinyl]-1H-imidazol-2-yl]prop-2-en-1-imine?
The canonical SMILES for (Z)-1-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[5-[6-(4-methylsulfonylphenyl)-2-pyridinyl]-1H-imidazol-2-yl]prop-2-en-1-imine is [H]/N=C(/C=C\c1ncc(-c2cccc(-c3ccc(S(C)(=O)=O)cc3)n2)[nH]1)N1CCC[C@@H]1c1cccc(F)c1.
What is the InChIKey of (Z)-1-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[5-[6-(4-methylsulfonylphenyl)-2-pyridinyl]-1H-imidazol-2-yl]prop-2-en-1-imine?
The InChIKey is NAYDJMCHRWXOBF-MVIAEMBUSA-N. The full InChI is InChI=1S/C28H26FN5O2S/c1-37(35,36)22-12-10-19(11-13-22)23-7-3-8-24(32-23)25-18-31-28(33-25)15-14-27(30)34-16-4-9-26(34)20-5-2-6-21(29)17-20/h2-3,5-8,10-15,17-18,26,30H,4,9,16H2,1H3,(H,31,33)/b15-14-,30-27-/t26-/m1/s1.
What are the key properties of (Z)-1-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[5-[6-(4-methylsulfonylphenyl)-2-pyridinyl]-1H-imidazol-2-yl]prop-2-en-1-imine?
(Z)-1-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[5-[6-(4-methylsulfonylphenyl)-2-pyridinyl]-1H-imidazol-2-yl]prop-2-en-1-imine has a molecular weight of 515.61 g/mol, XLogP of 5.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[5-[6-(4-methylsulfonylphenyl)-2-pyridinyl]-1H-imidazol-2-yl]prop-2-en-1-imine is sourced from PubChem (CID 136950084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).