About ethyl (E)-3-[3-[4-[3,5-bis(difluoromethyl)pyrazol-1-yl]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]phenyl]prop-2-enoate
ethyl (E)-3-[3-[4-[3,5-bis(difluoromethyl)pyrazol-1-yl]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]phenyl]prop-2-enoate (PubChem CID 59353224) has the molecular formula C26H19ClF5N5O2
and a molecular weight of 563.91 g/mol. Its IUPAC name is ethyl (E)-3-[3-[4-[3,5-bis(difluoromethyl)pyrazol-1-yl]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]phenyl]prop-2-enoate.
Molecular Properties
| Compound Name | ethyl (E)-3-[3-[4-[3,5-bis(difluoromethyl)pyrazol-1-yl]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]phenyl]prop-2-enoate |
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| PubChem CID | 59353224 |
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| Molecular Formula | C26H19ClF5N5O2 |
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| Molecular Weight | 563.91 g/mol |
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| Exact Mass | 563.11 |
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| IUPAC Name | ethyl (E)-3-[3-[4-[3,5-bis(difluoromethyl)pyrazol-1-yl]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]phenyl]prop-2-enoate |
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| SMILES | CCOC(=O)/C=C/c1cccc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2nc(C(F)F)cc2C(F)F)c1 |
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| InChI | InChI=1S/C26H19ClF5N5O2/c1-2-39-22(38)9-6-14-4-3-5-15(10-14)17-13-33-26(34-16-7-8-19(28)18(27)11-16)35-25(17)37-21(24(31)32)12-20(36-37)23(29)30/h3-13,23-24H,2H2,1H3,(H,33,34,35)/b9-6+ |
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| InChIKey | XOPKTRQRWVTRPW-RMKNXTFCSA-N |
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| XLogP | 7.32 |
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| TPSA | 81.93 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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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 | 563.91 |
| LogP ≤ 5 | 7.32 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethyl (E)-3-[3-[4-[3,5-bis(difluoromethyl)pyrazol-1-yl]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[3-[4-[3,5-bis(difluoromethyl)pyrazol-1-yl]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]phenyl]prop-2-enoate (CID 59353224) is ethyl (E)-3-[3-[4-[3,5-bis(difluoromethyl)pyrazol-1-yl]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[3-[4-[3,5-bis(difluoromethyl)pyrazol-1-yl]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[3-[4-[3,5-bis(difluoromethyl)pyrazol-1-yl]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1cccc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2nc(C(F)F)cc2C(F)F)c1.
What is the InChIKey of ethyl (E)-3-[3-[4-[3,5-bis(difluoromethyl)pyrazol-1-yl]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]phenyl]prop-2-enoate?
The InChIKey is XOPKTRQRWVTRPW-RMKNXTFCSA-N. The full InChI is InChI=1S/C26H19ClF5N5O2/c1-2-39-22(38)9-6-14-4-3-5-15(10-14)17-13-33-26(34-16-7-8-19(28)18(27)11-16)35-25(17)37-21(24(31)32)12-20(36-37)23(29)30/h3-13,23-24H,2H2,1H3,(H,33,34,35)/b9-6+.
What are the key properties of ethyl (E)-3-[3-[4-[3,5-bis(difluoromethyl)pyrazol-1-yl]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]phenyl]prop-2-enoate?
ethyl (E)-3-[3-[4-[3,5-bis(difluoromethyl)pyrazol-1-yl]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]phenyl]prop-2-enoate has a molecular weight of 563.91 g/mol, XLogP of 7.32, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[3-[4-[3,5-bis(difluoromethyl)pyrazol-1-yl]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]phenyl]prop-2-enoate is sourced from PubChem (CID 59353224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).