About (2-chlorophenyl)-[4-[3-[(5-fluoro-2-pyridinyl)amino]pyrrolidin-1-yl]-3-[(Z)-2-methoxyethenyl]phenyl]methanone
(2-chlorophenyl)-[4-[3-[(5-fluoro-2-pyridinyl)amino]pyrrolidin-1-yl]-3-[(Z)-2-methoxyethenyl]phenyl]methanone (PubChem CID 166683283) has the molecular formula C25H23ClFN3O2
and a molecular weight of 451.93 g/mol. Its IUPAC name is (2-chlorophenyl)-[4-[3-[(5-fluoro-2-pyridinyl)amino]pyrrolidin-1-yl]-3-[(Z)-2-methoxyethenyl]phenyl]methanone.
Molecular Properties
| Compound Name | (2-chlorophenyl)-[4-[3-[(5-fluoro-2-pyridinyl)amino]pyrrolidin-1-yl]-3-[(Z)-2-methoxyethenyl]phenyl]methanone |
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| PubChem CID | 166683283 |
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| Molecular Formula | C25H23ClFN3O2 |
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| Molecular Weight | 451.93 g/mol |
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| Exact Mass | 451.15 |
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| IUPAC Name | (2-chlorophenyl)-[4-[3-[(5-fluoro-2-pyridinyl)amino]pyrrolidin-1-yl]-3-[(Z)-2-methoxyethenyl]phenyl]methanone |
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| SMILES | CO/C=C\c1cc(C(=O)c2ccccc2Cl)ccc1N1CCC(Nc2ccc(F)cn2)C1 |
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| InChI | InChI=1S/C25H23ClFN3O2/c1-32-13-11-17-14-18(25(31)21-4-2-3-5-22(21)26)6-8-23(17)30-12-10-20(16-30)29-24-9-7-19(27)15-28-24/h2-9,11,13-15,20H,10,12,16H2,1H3,(H,28,29)/b13-11- |
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| InChIKey | MEZDNVDOTOXUGF-QBFSEMIESA-N |
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| XLogP | 5.41 |
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| TPSA | 54.46 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 451.93 |
| LogP ≤ 5 | 5.41 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2-chlorophenyl)-[4-[3-[(5-fluoro-2-pyridinyl)amino]pyrrolidin-1-yl]-3-[(Z)-2-methoxyethenyl]phenyl]methanone?
The IUPAC name of (2-chlorophenyl)-[4-[3-[(5-fluoro-2-pyridinyl)amino]pyrrolidin-1-yl]-3-[(Z)-2-methoxyethenyl]phenyl]methanone (CID 166683283) is (2-chlorophenyl)-[4-[3-[(5-fluoro-2-pyridinyl)amino]pyrrolidin-1-yl]-3-[(Z)-2-methoxyethenyl]phenyl]methanone.
What is the SMILES notation for (2-chlorophenyl)-[4-[3-[(5-fluoro-2-pyridinyl)amino]pyrrolidin-1-yl]-3-[(Z)-2-methoxyethenyl]phenyl]methanone?
The canonical SMILES for (2-chlorophenyl)-[4-[3-[(5-fluoro-2-pyridinyl)amino]pyrrolidin-1-yl]-3-[(Z)-2-methoxyethenyl]phenyl]methanone is CO/C=C\c1cc(C(=O)c2ccccc2Cl)ccc1N1CCC(Nc2ccc(F)cn2)C1.
What is the InChIKey of (2-chlorophenyl)-[4-[3-[(5-fluoro-2-pyridinyl)amino]pyrrolidin-1-yl]-3-[(Z)-2-methoxyethenyl]phenyl]methanone?
The InChIKey is MEZDNVDOTOXUGF-QBFSEMIESA-N. The full InChI is InChI=1S/C25H23ClFN3O2/c1-32-13-11-17-14-18(25(31)21-4-2-3-5-22(21)26)6-8-23(17)30-12-10-20(16-30)29-24-9-7-19(27)15-28-24/h2-9,11,13-15,20H,10,12,16H2,1H3,(H,28,29)/b13-11-.
What are the key properties of (2-chlorophenyl)-[4-[3-[(5-fluoro-2-pyridinyl)amino]pyrrolidin-1-yl]-3-[(Z)-2-methoxyethenyl]phenyl]methanone?
(2-chlorophenyl)-[4-[3-[(5-fluoro-2-pyridinyl)amino]pyrrolidin-1-yl]-3-[(Z)-2-methoxyethenyl]phenyl]methanone has a molecular weight of 451.93 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-[4-[3-[(5-fluoro-2-pyridinyl)amino]pyrrolidin-1-yl]-3-[(Z)-2-methoxyethenyl]phenyl]methanone is sourced from PubChem (CID 166683283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).