About (2R)-1-[4-[3-[(E)-2-(4-chlorophenyl)ethenyl]-4-pyridinyl]-4-oxobutanoyl]-2-cyclopropyl-4,4-difluoropyrrolidine-2-carbonitrile
(2R)-1-[4-[3-[(E)-2-(4-chlorophenyl)ethenyl]-4-pyridinyl]-4-oxobutanoyl]-2-cyclopropyl-4,4-difluoropyrrolidine-2-carbonitrile (PubChem CID 162026014) has the molecular formula C25H22ClF2N3O2
and a molecular weight of 469.92 g/mol. Its IUPAC name is (2R)-1-[4-[3-[(E)-2-(4-chlorophenyl)ethenyl]-4-pyridinyl]-4-oxobutanoyl]-2-cyclopropyl-4,4-difluoropyrrolidine-2-carbonitrile.
Molecular Properties
| Compound Name | (2R)-1-[4-[3-[(E)-2-(4-chlorophenyl)ethenyl]-4-pyridinyl]-4-oxobutanoyl]-2-cyclopropyl-4,4-difluoropyrrolidine-2-carbonitrile |
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| PubChem CID | 162026014 |
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| Molecular Formula | C25H22ClF2N3O2 |
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| Molecular Weight | 469.92 g/mol |
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| Exact Mass | 469.14 |
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| IUPAC Name | (2R)-1-[4-[3-[(E)-2-(4-chlorophenyl)ethenyl]-4-pyridinyl]-4-oxobutanoyl]-2-cyclopropyl-4,4-difluoropyrrolidine-2-carbonitrile |
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| SMILES | N#C[C@]1(C2CC2)CC(F)(F)CN1C(=O)CCC(=O)c1ccncc1/C=C/c1ccc(Cl)cc1 |
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| InChI | InChI=1S/C25H22ClF2N3O2/c26-20-7-2-17(3-8-20)1-4-18-13-30-12-11-21(18)22(32)9-10-23(33)31-16-25(27,28)14-24(31,15-29)19-5-6-19/h1-4,7-8,11-13,19H,5-6,9-10,14,16H2/b4-1+/t24-/m0/s1 |
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| InChIKey | YVJNMIPLIZBFMN-VXUFVNCRSA-N |
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| XLogP | 5.41 |
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| TPSA | 74.06 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 469.92 |
| LogP ≤ 5 | 5.41 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of (2R)-1-[4-[3-[(E)-2-(4-chlorophenyl)ethenyl]-4-pyridinyl]-4-oxobutanoyl]-2-cyclopropyl-4,4-difluoropyrrolidine-2-carbonitrile?
The IUPAC name of (2R)-1-[4-[3-[(E)-2-(4-chlorophenyl)ethenyl]-4-pyridinyl]-4-oxobutanoyl]-2-cyclopropyl-4,4-difluoropyrrolidine-2-carbonitrile (CID 162026014) is (2R)-1-[4-[3-[(E)-2-(4-chlorophenyl)ethenyl]-4-pyridinyl]-4-oxobutanoyl]-2-cyclopropyl-4,4-difluoropyrrolidine-2-carbonitrile.
What is the SMILES notation for (2R)-1-[4-[3-[(E)-2-(4-chlorophenyl)ethenyl]-4-pyridinyl]-4-oxobutanoyl]-2-cyclopropyl-4,4-difluoropyrrolidine-2-carbonitrile?
The canonical SMILES for (2R)-1-[4-[3-[(E)-2-(4-chlorophenyl)ethenyl]-4-pyridinyl]-4-oxobutanoyl]-2-cyclopropyl-4,4-difluoropyrrolidine-2-carbonitrile is N#C[C@]1(C2CC2)CC(F)(F)CN1C(=O)CCC(=O)c1ccncc1/C=C/c1ccc(Cl)cc1.
What is the InChIKey of (2R)-1-[4-[3-[(E)-2-(4-chlorophenyl)ethenyl]-4-pyridinyl]-4-oxobutanoyl]-2-cyclopropyl-4,4-difluoropyrrolidine-2-carbonitrile?
The InChIKey is YVJNMIPLIZBFMN-VXUFVNCRSA-N. The full InChI is InChI=1S/C25H22ClF2N3O2/c26-20-7-2-17(3-8-20)1-4-18-13-30-12-11-21(18)22(32)9-10-23(33)31-16-25(27,28)14-24(31,15-29)19-5-6-19/h1-4,7-8,11-13,19H,5-6,9-10,14,16H2/b4-1+/t24-/m0/s1.
What are the key properties of (2R)-1-[4-[3-[(E)-2-(4-chlorophenyl)ethenyl]-4-pyridinyl]-4-oxobutanoyl]-2-cyclopropyl-4,4-difluoropyrrolidine-2-carbonitrile?
(2R)-1-[4-[3-[(E)-2-(4-chlorophenyl)ethenyl]-4-pyridinyl]-4-oxobutanoyl]-2-cyclopropyl-4,4-difluoropyrrolidine-2-carbonitrile has a molecular weight of 469.92 g/mol, XLogP of 5.41, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[3-[(E)-2-(4-chlorophenyl)ethenyl]-4-pyridinyl]-4-oxobutanoyl]-2-cyclopropyl-4,4-difluoropyrrolidine-2-carbonitrile is sourced from PubChem (CID 162026014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).