About 1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]-2-(3-pyridin-2-ylpyrazolo[5,4-b]pyridin-1-yl)ethanone
1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]-2-(3-pyridin-2-ylpyrazolo[5,4-b]pyridin-1-yl)ethanone (PubChem CID 58237757) has the molecular formula C25H24ClFN6O
and a molecular weight of 478.96 g/mol. Its IUPAC name is 1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]-2-(3-pyridin-2-ylpyrazolo[5,4-b]pyridin-1-yl)ethanone.
Molecular Properties
| Compound Name | 1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]-2-(3-pyridin-2-ylpyrazolo[5,4-b]pyridin-1-yl)ethanone |
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| PubChem CID | 58237757 |
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| Molecular Formula | C25H24ClFN6O |
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| Molecular Weight | 478.96 g/mol |
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| Exact Mass | 478.17 |
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| IUPAC Name | 1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]-2-(3-pyridin-2-ylpyrazolo[5,4-b]pyridin-1-yl)ethanone |
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| SMILES | Cc1cc(N2CCN(C(=O)Cn3nc(-c4ccccn4)c4cccnc43)[C@@H](C)C2)c(F)cc1Cl |
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| InChI | InChI=1S/C25H24ClFN6O/c1-16-12-22(20(27)13-19(16)26)31-10-11-32(17(2)14-31)23(34)15-33-25-18(6-5-9-29-25)24(30-33)21-7-3-4-8-28-21/h3-9,12-13,17H,10-11,14-15H2,1-2H3/t17-/m0/s1 |
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| InChIKey | CYLCJVFUUXFKOM-KRWDZBQOSA-N |
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| XLogP | 4.33 |
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| TPSA | 67.15 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 478.96 |
| LogP ≤ 5 | 4.33 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze 1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]-2-(3-pyridin-2-ylpyrazolo[5,4-b]pyridin-1-yl)ethanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]-2-(3-pyridin-2-ylpyrazolo[5,4-b]pyridin-1-yl)ethanone?
The IUPAC name of 1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]-2-(3-pyridin-2-ylpyrazolo[5,4-b]pyridin-1-yl)ethanone (CID 58237757) is 1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]-2-(3-pyridin-2-ylpyrazolo[5,4-b]pyridin-1-yl)ethanone.
What is the SMILES notation for 1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]-2-(3-pyridin-2-ylpyrazolo[5,4-b]pyridin-1-yl)ethanone?
The canonical SMILES for 1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]-2-(3-pyridin-2-ylpyrazolo[5,4-b]pyridin-1-yl)ethanone is Cc1cc(N2CCN(C(=O)Cn3nc(-c4ccccn4)c4cccnc43)[C@@H](C)C2)c(F)cc1Cl.
What is the InChIKey of 1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]-2-(3-pyridin-2-ylpyrazolo[5,4-b]pyridin-1-yl)ethanone?
The InChIKey is CYLCJVFUUXFKOM-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H24ClFN6O/c1-16-12-22(20(27)13-19(16)26)31-10-11-32(17(2)14-31)23(34)15-33-25-18(6-5-9-29-25)24(30-33)21-7-3-4-8-28-21/h3-9,12-13,17H,10-11,14-15H2,1-2H3/t17-/m0/s1.
What are the key properties of 1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]-2-(3-pyridin-2-ylpyrazolo[5,4-b]pyridin-1-yl)ethanone?
1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]-2-(3-pyridin-2-ylpyrazolo[5,4-b]pyridin-1-yl)ethanone has a molecular weight of 478.96 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]-2-(3-pyridin-2-ylpyrazolo[5,4-b]pyridin-1-yl)ethanone is sourced from PubChem (CID 58237757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).