About (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid
(E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid (PubChem CID 59353950) has the molecular formula C24H16ClF4N5O2
and a molecular weight of 517.87 g/mol. Its IUPAC name is (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid.
Molecular Properties
| Compound Name | (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid |
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| PubChem CID | 59353950 |
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| Molecular Formula | C24H16ClF4N5O2 |
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| Molecular Weight | 517.87 g/mol |
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| Exact Mass | 517.09 |
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| IUPAC Name | (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid |
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| SMILES | Cc1cc(C(F)(F)F)nn1-c1nc(Nc2ccc(F)c(Cl)c2)ncc1-c1cccc(/C=C/C(=O)O)c1 |
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| InChI | InChI=1S/C24H16ClF4N5O2/c1-13-9-20(24(27,28)29)33-34(13)22-17(15-4-2-3-14(10-15)5-8-21(35)36)12-30-23(32-22)31-16-6-7-19(26)18(25)11-16/h2-12H,1H3,(H,35,36)(H,30,31,32)/b8-5+ |
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| InChIKey | YKWKGMPLOQYFFR-VMPITWQZSA-N |
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| XLogP | 6.29 |
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| TPSA | 92.93 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 517.87 |
| LogP ≤ 5 | 6.29 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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 (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid (CID 59353950) is (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid is Cc1cc(C(F)(F)F)nn1-c1nc(Nc2ccc(F)c(Cl)c2)ncc1-c1cccc(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid?
The InChIKey is YKWKGMPLOQYFFR-VMPITWQZSA-N. The full InChI is InChI=1S/C24H16ClF4N5O2/c1-13-9-20(24(27,28)29)33-34(13)22-17(15-4-2-3-14(10-15)5-8-21(35)36)12-30-23(32-22)31-16-6-7-19(26)18(25)11-16/h2-12H,1H3,(H,35,36)(H,30,31,32)/b8-5+.
What are the key properties of (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid?
(E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid has a molecular weight of 517.87 g/mol, XLogP of 6.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 59353950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).