About 4-methyl-2-[[(4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyridine
4-methyl-2-[[(4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyridine (PubChem CID 159397795) has the molecular formula C27H24F3N3O3S
and a molecular weight of 527.57 g/mol. Its IUPAC name is 4-methyl-2-[[(4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyridine.
Molecular Properties
| Compound Name | 4-methyl-2-[[(4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyridine |
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| PubChem CID | 159397795 |
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| Molecular Formula | C27H24F3N3O3S |
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| Molecular Weight | 527.57 g/mol |
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| Exact Mass | 527.15 |
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| IUPAC Name | 4-methyl-2-[[(4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyridine |
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| SMILES | Cc1ccnc(CS(=O)(=O)c2ccc3c(c2)OCC[C@H]3c2ccc(C(F)(F)F)cc2-c2ccnn2C)c1 |
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| InChI | InChI=1S/C27H24F3N3O3S/c1-17-7-10-31-19(13-17)16-37(34,35)20-4-6-23-22(9-12-36-26(23)15-20)21-5-3-18(27(28,29)30)14-24(21)25-8-11-32-33(25)2/h3-8,10-11,13-15,22H,9,12,16H2,1-2H3/t22-/m0/s1 |
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| InChIKey | JTZHVSAERWOSHL-QFIPXVFZSA-N |
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| XLogP | 5.70 |
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| TPSA | 74.08 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 527.57 |
| LogP ≤ 5 | 5.70 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 4-methyl-2-[[(4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyridine?
The IUPAC name of 4-methyl-2-[[(4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyridine (CID 159397795) is 4-methyl-2-[[(4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyridine.
What is the SMILES notation for 4-methyl-2-[[(4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyridine?
The canonical SMILES for 4-methyl-2-[[(4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyridine is Cc1ccnc(CS(=O)(=O)c2ccc3c(c2)OCC[C@H]3c2ccc(C(F)(F)F)cc2-c2ccnn2C)c1.
What is the InChIKey of 4-methyl-2-[[(4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyridine?
The InChIKey is JTZHVSAERWOSHL-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H24F3N3O3S/c1-17-7-10-31-19(13-17)16-37(34,35)20-4-6-23-22(9-12-36-26(23)15-20)21-5-3-18(27(28,29)30)14-24(21)25-8-11-32-33(25)2/h3-8,10-11,13-15,22H,9,12,16H2,1-2H3/t22-/m0/s1.
What are the key properties of 4-methyl-2-[[(4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyridine?
4-methyl-2-[[(4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyridine has a molecular weight of 527.57 g/mol, XLogP of 5.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[(4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyridine is sourced from PubChem (CID 159397795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).