About ethyl 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-5-(trifluoromethoxy)benzoate
ethyl 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-5-(trifluoromethoxy)benzoate (PubChem CID 67549047) has the molecular formula C28H22Cl2F3N5O5
and a molecular weight of 636.41 g/mol. Its IUPAC name is ethyl 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-5-(trifluoromethoxy)benzoate.
Molecular Properties
| Compound Name | ethyl 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-5-(trifluoromethoxy)benzoate |
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| PubChem CID | 67549047 |
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| Molecular Formula | C28H22Cl2F3N5O5 |
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| Molecular Weight | 636.41 g/mol |
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| Exact Mass | 635.10 |
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| IUPAC Name | ethyl 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-5-(trifluoromethoxy)benzoate |
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| SMILES | CCOC(=O)c1cc(OC(F)(F)F)cc(-c2cccc(-c3cc(NC(=O)Nc4c(Cl)cncc4Cl)c(=O)n(CC)n3)c2)c1 |
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| InChI | InChI=1S/C28H22Cl2F3N5O5/c1-3-38-25(39)23(35-27(41)36-24-20(29)13-34-14-21(24)30)12-22(37-38)16-7-5-6-15(8-16)17-9-18(26(40)42-4-2)11-19(10-17)43-28(31,32)33/h5-14H,3-4H2,1-2H3,(H2,34,35,36,41) |
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| InChIKey | HKPLIJUCXSOUPG-UHFFFAOYSA-N |
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| XLogP | 7.02 |
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| TPSA | 124.44 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 636.41 |
| LogP ≤ 5 | 7.02 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of ethyl 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-5-(trifluoromethoxy)benzoate?
The IUPAC name of ethyl 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-5-(trifluoromethoxy)benzoate (CID 67549047) is ethyl 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-5-(trifluoromethoxy)benzoate.
What is the SMILES notation for ethyl 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-5-(trifluoromethoxy)benzoate?
The canonical SMILES for ethyl 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-5-(trifluoromethoxy)benzoate is CCOC(=O)c1cc(OC(F)(F)F)cc(-c2cccc(-c3cc(NC(=O)Nc4c(Cl)cncc4Cl)c(=O)n(CC)n3)c2)c1.
What is the InChIKey of ethyl 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-5-(trifluoromethoxy)benzoate?
The InChIKey is HKPLIJUCXSOUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22Cl2F3N5O5/c1-3-38-25(39)23(35-27(41)36-24-20(29)13-34-14-21(24)30)12-22(37-38)16-7-5-6-15(8-16)17-9-18(26(40)42-4-2)11-19(10-17)43-28(31,32)33/h5-14H,3-4H2,1-2H3,(H2,34,35,36,41).
What are the key properties of ethyl 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-5-(trifluoromethoxy)benzoate?
ethyl 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-5-(trifluoromethoxy)benzoate has a molecular weight of 636.41 g/mol, XLogP of 7.02, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-5-(trifluoromethoxy)benzoate is sourced from PubChem (CID 67549047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).