About ethyl formate;6-[2-hydroxy-4-(trifluoromethoxy)phenyl]-5-(3-methoxypropyl)-3-(octan-3-ylamino)pyridazine-4-carbonitrile
ethyl formate;6-[2-hydroxy-4-(trifluoromethoxy)phenyl]-5-(3-methoxypropyl)-3-(octan-3-ylamino)pyridazine-4-carbonitrile (PubChem CID 177046133) has the molecular formula C27H37F3N4O5
and a molecular weight of 554.61 g/mol. Its IUPAC name is ethyl formate;6-[2-hydroxy-4-(trifluoromethoxy)phenyl]-5-(3-methoxypropyl)-3-(octan-3-ylamino)pyridazine-4-carbonitrile.
Molecular Properties
| Compound Name | ethyl formate;6-[2-hydroxy-4-(trifluoromethoxy)phenyl]-5-(3-methoxypropyl)-3-(octan-3-ylamino)pyridazine-4-carbonitrile |
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| PubChem CID | 177046133 |
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| Molecular Formula | C27H37F3N4O5 |
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| Molecular Weight | 554.61 g/mol |
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| Exact Mass | 554.27 |
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| IUPAC Name | ethyl formate;6-[2-hydroxy-4-(trifluoromethoxy)phenyl]-5-(3-methoxypropyl)-3-(octan-3-ylamino)pyridazine-4-carbonitrile |
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| SMILES | CCCCCC(CC)Nc1nnc(-c2ccc(OC(F)(F)F)cc2O)c(CCCOC)c1C#N.CCOC=O |
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| InChI | InChI=1S/C24H31F3N4O3.C3H6O2/c1-4-6-7-9-16(5-2)29-23-20(15-28)18(10-8-13-33-3)22(30-31-23)19-12-11-17(14-21(19)32)34-24(25,26)27;1-2-5-3-4/h11-12,14,16,32H,4-10,13H2,1-3H3,(H,29,31);3H,2H2,1H3 |
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| InChIKey | RDIGRTKZAQCDGU-UHFFFAOYSA-N |
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| XLogP | 6.15 |
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| TPSA | 126.59 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 554.61 |
| LogP ≤ 5 | 6.15 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethyl formate;6-[2-hydroxy-4-(trifluoromethoxy)phenyl]-5-(3-methoxypropyl)-3-(octan-3-ylamino)pyridazine-4-carbonitrile?
The IUPAC name of ethyl formate;6-[2-hydroxy-4-(trifluoromethoxy)phenyl]-5-(3-methoxypropyl)-3-(octan-3-ylamino)pyridazine-4-carbonitrile (CID 177046133) is ethyl formate;6-[2-hydroxy-4-(trifluoromethoxy)phenyl]-5-(3-methoxypropyl)-3-(octan-3-ylamino)pyridazine-4-carbonitrile.
What is the SMILES notation for ethyl formate;6-[2-hydroxy-4-(trifluoromethoxy)phenyl]-5-(3-methoxypropyl)-3-(octan-3-ylamino)pyridazine-4-carbonitrile?
The canonical SMILES for ethyl formate;6-[2-hydroxy-4-(trifluoromethoxy)phenyl]-5-(3-methoxypropyl)-3-(octan-3-ylamino)pyridazine-4-carbonitrile is CCCCCC(CC)Nc1nnc(-c2ccc(OC(F)(F)F)cc2O)c(CCCOC)c1C#N.CCOC=O.
What is the InChIKey of ethyl formate;6-[2-hydroxy-4-(trifluoromethoxy)phenyl]-5-(3-methoxypropyl)-3-(octan-3-ylamino)pyridazine-4-carbonitrile?
The InChIKey is RDIGRTKZAQCDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F3N4O3.C3H6O2/c1-4-6-7-9-16(5-2)29-23-20(15-28)18(10-8-13-33-3)22(30-31-23)19-12-11-17(14-21(19)32)34-24(25,26)27;1-2-5-3-4/h11-12,14,16,32H,4-10,13H2,1-3H3,(H,29,31);3H,2H2,1H3.
What are the key properties of ethyl formate;6-[2-hydroxy-4-(trifluoromethoxy)phenyl]-5-(3-methoxypropyl)-3-(octan-3-ylamino)pyridazine-4-carbonitrile?
ethyl formate;6-[2-hydroxy-4-(trifluoromethoxy)phenyl]-5-(3-methoxypropyl)-3-(octan-3-ylamino)pyridazine-4-carbonitrile has a molecular weight of 554.61 g/mol, XLogP of 6.15, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl formate;6-[2-hydroxy-4-(trifluoromethoxy)phenyl]-5-(3-methoxypropyl)-3-(octan-3-ylamino)pyridazine-4-carbonitrile is sourced from PubChem (CID 177046133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).