About (E)-3-[5-[2-(3-chloro-4-fluoroanilino)-4-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-3-pyridinyl]prop-2-enoic acid
(E)-3-[5-[2-(3-chloro-4-fluoroanilino)-4-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-3-pyridinyl]prop-2-enoic acid (PubChem CID 59353882) has the molecular formula C22H13ClF4N6O2
and a molecular weight of 504.83 g/mol. Its IUPAC name is (E)-3-[5-[2-(3-chloro-4-fluoroanilino)-4-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-3-pyridinyl]prop-2-enoic acid.
Molecular Properties
| Compound Name | (E)-3-[5-[2-(3-chloro-4-fluoroanilino)-4-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-3-pyridinyl]prop-2-enoic acid |
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| PubChem CID | 59353882 |
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| Molecular Formula | C22H13ClF4N6O2 |
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| Molecular Weight | 504.83 g/mol |
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| Exact Mass | 504.07 |
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| IUPAC Name | (E)-3-[5-[2-(3-chloro-4-fluoroanilino)-4-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-3-pyridinyl]prop-2-enoic acid |
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| SMILES | O=C(O)/C=C/c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2cc(C(F)(F)F)cn2)c1 |
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| InChI | InChI=1S/C22H13ClF4N6O2/c23-17-6-15(2-3-18(17)24)31-21-29-10-16(13-5-12(7-28-8-13)1-4-19(34)35)20(32-21)33-11-14(9-30-33)22(25,26)27/h1-11H,(H,34,35)(H,29,31,32)/b4-1+ |
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| InChIKey | HHFSTUAAHGGVBB-DAFODLJHSA-N |
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| XLogP | 5.38 |
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| TPSA | 105.82 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 504.83 |
| LogP ≤ 5 | 5.38 |
| H-Bond Donors ≤ 5 | 2 |
| 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 (E)-3-[5-[2-(3-chloro-4-fluoroanilino)-4-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[2-(3-chloro-4-fluoroanilino)-4-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-3-pyridinyl]prop-2-enoic acid (CID 59353882) is (E)-3-[5-[2-(3-chloro-4-fluoroanilino)-4-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[2-(3-chloro-4-fluoroanilino)-4-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[2-(3-chloro-4-fluoroanilino)-4-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-3-pyridinyl]prop-2-enoic acid is O=C(O)/C=C/c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2cc(C(F)(F)F)cn2)c1.
What is the InChIKey of (E)-3-[5-[2-(3-chloro-4-fluoroanilino)-4-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-3-pyridinyl]prop-2-enoic acid?
The InChIKey is HHFSTUAAHGGVBB-DAFODLJHSA-N. The full InChI is InChI=1S/C22H13ClF4N6O2/c23-17-6-15(2-3-18(17)24)31-21-29-10-16(13-5-12(7-28-8-13)1-4-19(34)35)20(32-21)33-11-14(9-30-33)22(25,26)27/h1-11H,(H,34,35)(H,29,31,32)/b4-1+.
What are the key properties of (E)-3-[5-[2-(3-chloro-4-fluoroanilino)-4-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-3-pyridinyl]prop-2-enoic acid?
(E)-3-[5-[2-(3-chloro-4-fluoroanilino)-4-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-3-pyridinyl]prop-2-enoic acid has a molecular weight of 504.83 g/mol, XLogP of 5.38, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[2-(3-chloro-4-fluoroanilino)-4-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 59353882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).