About (E)-3-[3-[2-(3,5-difluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid
(E)-3-[3-[2-(3,5-difluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid (PubChem CID 59353170) has the molecular formula C24H16F5N5O2
and a molecular weight of 501.42 g/mol. Its IUPAC name is (E)-3-[3-[2-(3,5-difluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid.
Molecular Properties
| Compound Name | (E)-3-[3-[2-(3,5-difluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid |
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| PubChem CID | 59353170 |
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| Molecular Formula | C24H16F5N5O2 |
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| Molecular Weight | 501.42 g/mol |
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| Exact Mass | 501.12 |
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| IUPAC Name | (E)-3-[3-[2-(3,5-difluoroanilino)-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(Nc2cc(F)cc(F)c2)ncc1-c1cccc(/C=C/C(=O)O)c1 |
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| InChI | InChI=1S/C24H16F5N5O2/c1-13-7-20(24(27,28)29)33-34(13)22-19(15-4-2-3-14(8-15)5-6-21(35)36)12-30-23(32-22)31-18-10-16(25)9-17(26)11-18/h2-12H,1H3,(H,35,36)(H,30,31,32)/b6-5+ |
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| InChIKey | VYCUOEKIYWPYNF-AATRIKPKSA-N |
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| XLogP | 5.78 |
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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 | 501.42 |
| LogP ≤ 5 | 5.78 |
| 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-(3,5-difluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[2-(3,5-difluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid (CID 59353170) is (E)-3-[3-[2-(3,5-difluoroanilino)-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-(3,5-difluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[2-(3,5-difluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid is Cc1cc(C(F)(F)F)nn1-c1nc(Nc2cc(F)cc(F)c2)ncc1-c1cccc(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[3-[2-(3,5-difluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid?
The InChIKey is VYCUOEKIYWPYNF-AATRIKPKSA-N. The full InChI is InChI=1S/C24H16F5N5O2/c1-13-7-20(24(27,28)29)33-34(13)22-19(15-4-2-3-14(8-15)5-6-21(35)36)12-30-23(32-22)31-18-10-16(25)9-17(26)11-18/h2-12H,1H3,(H,35,36)(H,30,31,32)/b6-5+.
What are the key properties of (E)-3-[3-[2-(3,5-difluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid?
(E)-3-[3-[2-(3,5-difluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid has a molecular weight of 501.42 g/mol, XLogP of 5.78, 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-(3,5-difluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 59353170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).