About 1-[4-[3-(4-chlorophenyl)-4-[2-(4-fluoroanilino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone
1-[4-[3-(4-chlorophenyl)-4-[2-(4-fluoroanilino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone (PubChem CID 22973142) has the molecular formula C26H24ClFN6O2
and a molecular weight of 506.97 g/mol. Its IUPAC name is 1-[4-[3-(4-chlorophenyl)-4-[2-(4-fluoroanilino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone.
Molecular Properties
| Compound Name | 1-[4-[3-(4-chlorophenyl)-4-[2-(4-fluoroanilino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone |
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| PubChem CID | 22973142 |
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| Molecular Formula | C26H24ClFN6O2 |
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| Molecular Weight | 506.97 g/mol |
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| Exact Mass | 506.16 |
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| IUPAC Name | 1-[4-[3-(4-chlorophenyl)-4-[2-(4-fluoroanilino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone |
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| SMILES | O=C(CO)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccnc(Nc3ccc(F)cc3)n2)CC1 |
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| InChI | InChI=1S/C26H24ClFN6O2/c27-18-3-1-16(2-4-18)24-23(25(33-32-24)17-10-13-34(14-11-17)22(36)15-35)21-9-12-29-26(31-21)30-20-7-5-19(28)6-8-20/h1-9,12,17,35H,10-11,13-15H2,(H,32,33)(H,29,30,31) |
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| InChIKey | MTKOEJIMWWBSCR-UHFFFAOYSA-N |
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| XLogP | 4.77 |
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| TPSA | 107.03 Ų |
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| H-Bond Donors | 3 |
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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
1 violation
| Rule | Value |
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| MW ≤ 500 | 506.97 |
| LogP ≤ 5 | 4.77 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[3-(4-chlorophenyl)-4-[2-(4-fluoroanilino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone?
The IUPAC name of 1-[4-[3-(4-chlorophenyl)-4-[2-(4-fluoroanilino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone (CID 22973142) is 1-[4-[3-(4-chlorophenyl)-4-[2-(4-fluoroanilino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[4-[3-(4-chlorophenyl)-4-[2-(4-fluoroanilino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[4-[3-(4-chlorophenyl)-4-[2-(4-fluoroanilino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone is O=C(CO)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccnc(Nc3ccc(F)cc3)n2)CC1.
What is the InChIKey of 1-[4-[3-(4-chlorophenyl)-4-[2-(4-fluoroanilino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone?
The InChIKey is MTKOEJIMWWBSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClFN6O2/c27-18-3-1-16(2-4-18)24-23(25(33-32-24)17-10-13-34(14-11-17)22(36)15-35)21-9-12-29-26(31-21)30-20-7-5-19(28)6-8-20/h1-9,12,17,35H,10-11,13-15H2,(H,32,33)(H,29,30,31).
What are the key properties of 1-[4-[3-(4-chlorophenyl)-4-[2-(4-fluoroanilino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone?
1-[4-[3-(4-chlorophenyl)-4-[2-(4-fluoroanilino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone has a molecular weight of 506.97 g/mol, XLogP of 4.77, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(4-chlorophenyl)-4-[2-(4-fluoroanilino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 22973142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).