About 2-chloro-5-fluoro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]methyl]-4-methylbenzamide
2-chloro-5-fluoro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]methyl]-4-methylbenzamide (PubChem CID 59164290) has the molecular formula C23H24ClF2N5O3S
and a molecular weight of 523.99 g/mol. Its IUPAC name is 2-chloro-5-fluoro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]methyl]-4-methylbenzamide.
Molecular Properties
| Compound Name | 2-chloro-5-fluoro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]methyl]-4-methylbenzamide |
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| PubChem CID | 59164290 |
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| Molecular Formula | C23H24ClF2N5O3S |
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| Molecular Weight | 523.99 g/mol |
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| Exact Mass | 523.13 |
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| IUPAC Name | 2-chloro-5-fluoro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]methyl]-4-methylbenzamide |
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| SMILES | Cc1cc(Cl)c(C(=O)NCC2(c3ncccc3F)CCN(S(=O)(=O)c3cnn(C)c3)CC2)cc1F |
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| InChI | InChI=1S/C23H24ClF2N5O3S/c1-15-10-18(24)17(11-20(15)26)22(32)28-14-23(21-19(25)4-3-7-27-21)5-8-31(9-6-23)35(33,34)16-12-29-30(2)13-16/h3-4,7,10-13H,5-6,8-9,14H2,1-2H3,(H,28,32) |
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| InChIKey | NGUOLXRDIIECNC-UHFFFAOYSA-N |
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| XLogP | 3.21 |
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| TPSA | 97.19 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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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
1 violation
| Rule | Value |
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| MW ≤ 500 | 523.99 |
| LogP ≤ 5 | 3.21 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 2-chloro-5-fluoro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]methyl]-4-methylbenzamide?
The IUPAC name of 2-chloro-5-fluoro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]methyl]-4-methylbenzamide (CID 59164290) is 2-chloro-5-fluoro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]methyl]-4-methylbenzamide.
What is the SMILES notation for 2-chloro-5-fluoro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]methyl]-4-methylbenzamide?
The canonical SMILES for 2-chloro-5-fluoro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]methyl]-4-methylbenzamide is Cc1cc(Cl)c(C(=O)NCC2(c3ncccc3F)CCN(S(=O)(=O)c3cnn(C)c3)CC2)cc1F.
What is the InChIKey of 2-chloro-5-fluoro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]methyl]-4-methylbenzamide?
The InChIKey is NGUOLXRDIIECNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF2N5O3S/c1-15-10-18(24)17(11-20(15)26)22(32)28-14-23(21-19(25)4-3-7-27-21)5-8-31(9-6-23)35(33,34)16-12-29-30(2)13-16/h3-4,7,10-13H,5-6,8-9,14H2,1-2H3,(H,28,32).
What are the key properties of 2-chloro-5-fluoro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]methyl]-4-methylbenzamide?
2-chloro-5-fluoro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]methyl]-4-methylbenzamide has a molecular weight of 523.99 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-fluoro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]methyl]-4-methylbenzamide is sourced from PubChem (CID 59164290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).