About (4R)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-N-(5-fluoropyrimidin-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
(4R)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-N-(5-fluoropyrimidin-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (PubChem CID 135196618) has the molecular formula C25H17F5N4O3S
and a molecular weight of 548.49 g/mol. Its IUPAC name is (4R)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-N-(5-fluoropyrimidin-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide.
Molecular Properties
| Compound Name | (4R)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-N-(5-fluoropyrimidin-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide |
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| PubChem CID | 135196618 |
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| Molecular Formula | C25H17F5N4O3S |
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| Molecular Weight | 548.49 g/mol |
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| Exact Mass | 548.09 |
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| IUPAC Name | (4R)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-N-(5-fluoropyrimidin-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide |
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| SMILES | O=S(=O)(Nc1ncc(F)cn1)c1ccc2c(c1)OCC[C@@H]2c1ccc(C(F)(F)F)cc1-c1ccc(F)nc1 |
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| InChI | InChI=1S/C25H17F5N4O3S/c26-16-12-32-24(33-13-16)34-38(35,36)17-3-5-20-19(7-8-37-22(20)10-17)18-4-2-15(25(28,29)30)9-21(18)14-1-6-23(27)31-11-14/h1-6,9-13,19H,7-8H2,(H,32,33,34)/t19-/m1/s1 |
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| InChIKey | ZRPPQZMKRPMVNX-LJQANCHMSA-N |
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| XLogP | 5.55 |
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| TPSA | 94.07 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 548.49 |
| LogP ≤ 5 | 5.55 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (4R)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-N-(5-fluoropyrimidin-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
The IUPAC name of (4R)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-N-(5-fluoropyrimidin-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (CID 135196618) is (4R)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-N-(5-fluoropyrimidin-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide.
What is the SMILES notation for (4R)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-N-(5-fluoropyrimidin-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
The canonical SMILES for (4R)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-N-(5-fluoropyrimidin-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide is O=S(=O)(Nc1ncc(F)cn1)c1ccc2c(c1)OCC[C@@H]2c1ccc(C(F)(F)F)cc1-c1ccc(F)nc1.
What is the InChIKey of (4R)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-N-(5-fluoropyrimidin-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
The InChIKey is ZRPPQZMKRPMVNX-LJQANCHMSA-N. The full InChI is InChI=1S/C25H17F5N4O3S/c26-16-12-32-24(33-13-16)34-38(35,36)17-3-5-20-19(7-8-37-22(20)10-17)18-4-2-15(25(28,29)30)9-21(18)14-1-6-23(27)31-11-14/h1-6,9-13,19H,7-8H2,(H,32,33,34)/t19-/m1/s1.
What are the key properties of (4R)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-N-(5-fluoropyrimidin-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
(4R)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-N-(5-fluoropyrimidin-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide has a molecular weight of 548.49 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-N-(5-fluoropyrimidin-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide is sourced from PubChem (CID 135196618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).