About 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxamide
6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxamide (PubChem CID 121251753) has the molecular formula C25H27F4N5O4S
and a molecular weight of 569.58 g/mol. Its IUPAC name is 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxamide.
Molecular Properties
| Compound Name | 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxamide |
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| PubChem CID | 121251753 |
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| Molecular Formula | C25H27F4N5O4S |
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| Molecular Weight | 569.58 g/mol |
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| Exact Mass | 569.17 |
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| IUPAC Name | 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxamide |
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| SMILES | CC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3ccn[nH]3)c(N3CCC(C(F)(F)F)CC3)n2)c1 |
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| InChI | InChI=1S/C25H27F4N5O4S/c1-15(2)14-38-19-12-16(11-18(26)13-19)21-4-3-20(24(35)33-39(36,37)22-5-8-30-32-22)23(31-21)34-9-6-17(7-10-34)25(27,28)29/h3-5,8,11-13,15,17H,6-7,9-10,14H2,1-2H3,(H,30,32)(H,33,35) |
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| InChIKey | BCJZOGXDZNBVGH-UHFFFAOYSA-N |
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| XLogP | 4.54 |
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| TPSA | 117.28 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 569.58 |
| LogP ≤ 5 | 4.54 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxamide (CID 121251753) is 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxamide is CC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3ccn[nH]3)c(N3CCC(C(F)(F)F)CC3)n2)c1.
What is the InChIKey of 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxamide?
The InChIKey is BCJZOGXDZNBVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F4N5O4S/c1-15(2)14-38-19-12-16(11-18(26)13-19)21-4-3-20(24(35)33-39(36,37)22-5-8-30-32-22)23(31-21)34-9-6-17(7-10-34)25(27,28)29/h3-5,8,11-13,15,17H,6-7,9-10,14H2,1-2H3,(H,30,32)(H,33,35).
What are the key properties of 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxamide?
6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxamide has a molecular weight of 569.58 g/mol, XLogP of 4.54, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(1H-pyrazol-5-ylsulfonyl)-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 121251753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).