About 3-[3-[2-(3-cyano-5-methoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid
3-[3-[2-(3-cyano-5-methoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid (PubChem CID 68646670) has the molecular formula C25H17F3N6O3
and a molecular weight of 506.44 g/mol. Its IUPAC name is 3-[3-[2-(3-cyano-5-methoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid.
Molecular Properties
| Compound Name | 3-[3-[2-(3-cyano-5-methoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid |
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| PubChem CID | 68646670 |
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| Molecular Formula | C25H17F3N6O3 |
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| Molecular Weight | 506.44 g/mol |
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| Exact Mass | 506.13 |
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| IUPAC Name | 3-[3-[2-(3-cyano-5-methoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid |
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| SMILES | COc1cc(C#N)cc(Nc2ncc(-c3cccc(C=CC(=O)O)c3)c(-n3ccc(C(F)(F)F)n3)n2)c1 |
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| InChI | InChI=1S/C25H17F3N6O3/c1-37-19-11-16(13-29)10-18(12-19)31-24-30-14-20(17-4-2-3-15(9-17)5-6-22(35)36)23(32-24)34-8-7-21(33-34)25(26,27)28/h2-12,14H,1H3,(H,35,36)(H,30,31,32) |
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| InChIKey | CUTREACAXQJZGI-UHFFFAOYSA-N |
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| XLogP | 5.07 |
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| TPSA | 125.95 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 506.44 |
| LogP ≤ 5 | 5.07 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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 3-[3-[2-(3-cyano-5-methoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[2-(3-cyano-5-methoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid (CID 68646670) is 3-[3-[2-(3-cyano-5-methoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[2-(3-cyano-5-methoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[2-(3-cyano-5-methoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid is COc1cc(C#N)cc(Nc2ncc(-c3cccc(C=CC(=O)O)c3)c(-n3ccc(C(F)(F)F)n3)n2)c1.
What is the InChIKey of 3-[3-[2-(3-cyano-5-methoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid?
The InChIKey is CUTREACAXQJZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3N6O3/c1-37-19-11-16(13-29)10-18(12-19)31-24-30-14-20(17-4-2-3-15(9-17)5-6-22(35)36)23(32-24)34-8-7-21(33-34)25(26,27)28/h2-12,14H,1H3,(H,35,36)(H,30,31,32).
What are the key properties of 3-[3-[2-(3-cyano-5-methoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid?
3-[3-[2-(3-cyano-5-methoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid has a molecular weight of 506.44 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(3-cyano-5-methoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 68646670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).