About (2Z)-2-[4-[(6-chloropyridazin-3-yl)disulfanyl]-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]acetic acid
(2Z)-2-[4-[(6-chloropyridazin-3-yl)disulfanyl]-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]acetic acid (PubChem CID 130278825) has the molecular formula C22H21ClFN3O3S2
and a molecular weight of 494.01 g/mol. Its IUPAC name is (2Z)-2-[4-[(6-chloropyridazin-3-yl)disulfanyl]-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]acetic acid.
Molecular Properties
| Compound Name | (2Z)-2-[4-[(6-chloropyridazin-3-yl)disulfanyl]-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]acetic acid |
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| PubChem CID | 130278825 |
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| Molecular Formula | C22H21ClFN3O3S2 |
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| Molecular Weight | 494.01 g/mol |
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| Exact Mass | 493.07 |
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| IUPAC Name | (2Z)-2-[4-[(6-chloropyridazin-3-yl)disulfanyl]-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]acetic acid |
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| SMILES | O=C(O)/C=C1/CN(C(C(=O)C2CC2)c2ccccc2F)CCC1SSc1ccc(Cl)nn1 |
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| InChI | InChI=1S/C22H21ClFN3O3S2/c23-18-7-8-19(26-25-18)32-31-17-9-10-27(12-14(17)11-20(28)29)21(22(30)13-5-6-13)15-3-1-2-4-16(15)24/h1-4,7-8,11,13,17,21H,5-6,9-10,12H2,(H,28,29)/b14-11- |
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| InChIKey | PSLOJTKUAISJOP-KAMYIIQDSA-N |
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| XLogP | 4.82 |
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| TPSA | 83.39 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 494.01 |
| LogP ≤ 5 | 4.82 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2Z)-2-[4-[(6-chloropyridazin-3-yl)disulfanyl]-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]acetic acid?
The IUPAC name of (2Z)-2-[4-[(6-chloropyridazin-3-yl)disulfanyl]-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]acetic acid (CID 130278825) is (2Z)-2-[4-[(6-chloropyridazin-3-yl)disulfanyl]-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]acetic acid.
What is the SMILES notation for (2Z)-2-[4-[(6-chloropyridazin-3-yl)disulfanyl]-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]acetic acid?
The canonical SMILES for (2Z)-2-[4-[(6-chloropyridazin-3-yl)disulfanyl]-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]acetic acid is O=C(O)/C=C1/CN(C(C(=O)C2CC2)c2ccccc2F)CCC1SSc1ccc(Cl)nn1.
What is the InChIKey of (2Z)-2-[4-[(6-chloropyridazin-3-yl)disulfanyl]-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]acetic acid?
The InChIKey is PSLOJTKUAISJOP-KAMYIIQDSA-N. The full InChI is InChI=1S/C22H21ClFN3O3S2/c23-18-7-8-19(26-25-18)32-31-17-9-10-27(12-14(17)11-20(28)29)21(22(30)13-5-6-13)15-3-1-2-4-16(15)24/h1-4,7-8,11,13,17,21H,5-6,9-10,12H2,(H,28,29)/b14-11-.
What are the key properties of (2Z)-2-[4-[(6-chloropyridazin-3-yl)disulfanyl]-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]acetic acid?
(2Z)-2-[4-[(6-chloropyridazin-3-yl)disulfanyl]-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]acetic acid has a molecular weight of 494.01 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[4-[(6-chloropyridazin-3-yl)disulfanyl]-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]acetic acid is sourced from PubChem (CID 130278825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).