5-fluoro-2-[[(4S)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine;5-fluoro-2-[[(4R)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine

C₅₂H₃₆F₁₀N₆O₆S₂ — CID 158814686

About 5-fluoro-2-[[(4S)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine;5-fluoro-2-[[(4R)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine

5-fluoro-2-[[(4S)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine;5-fluoro-2-[[(4R)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine (PubChem CID 158814686) has the molecular formula C₅₂H₃₆F₁₀N₆O₆S₂ and a molecular weight of 1095.01 g/mol. Its IUPAC name is 5-fluoro-2-[[(4S)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine;5-fluoro-2-[[(4R)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine.

Molecular Properties

• Compound Name: 5-fluoro-2-[[(4S)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine;5-fluoro-2-[[(4R)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine
• PubChem CID: 158814686
• Molecular Formula: C₅₂H₃₆F₁₀N₆O₆S₂
• Molecular Weight: 1095.01 g/mol
• Exact Mass: 1094.20
• IUPAC Name: 5-fluoro-2-[[(4S)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine;5-fluoro-2-[[(4R)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine
• SMILES: O=S(=O)(Cc1ncc(F)cn1)c1ccc2c(c1)OCC[C@@H]2c1ccc(C(F)(F)F)cc1-c1ccc(F)nc1.O=S(=O)(Cc1ncc(F)cn1)c1ccc2c(c1)OCC[C@H]2c1ccc(C(F)(F)F)cc1-c1ccc(F)nc1
• InChI: InChI=1S/2C26H18F5N3O3S/c2*27-17-12-33-25(34-13-17)14-38(35,36)18-3-5-21-20(7-8-37-23(21)10-18)19-4-2-16(26(29,30)31)9-22(19)15-1-6-24(28)32-11-15/h2*1-6,9-13,20H,7-8,14H2/t2*20-/m10/s1
• InChIKey: IVCRWQTZLVHQIM-ZCLATKBISA-N
• XLogP: 11.45
• TPSA: 164.08 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1095.01
LogP ≤ 5	11.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[[(4S)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine;5-fluoro-2-[[(4R)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine?

The IUPAC name of 5-fluoro-2-[[(4S)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine;5-fluoro-2-[[(4R)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine (CID 158814686) is 5-fluoro-2-[[(4S)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine;5-fluoro-2-[[(4R)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine.

What is the SMILES notation for 5-fluoro-2-[[(4S)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine;5-fluoro-2-[[(4R)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine?

The canonical SMILES for 5-fluoro-2-[[(4S)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine;5-fluoro-2-[[(4R)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine is O=S(=O)(Cc1ncc(F)cn1)c1ccc2c(c1)OCC[C@@H]2c1ccc(C(F)(F)F)cc1-c1ccc(F)nc1.O=S(=O)(Cc1ncc(F)cn1)c1ccc2c(c1)OCC[C@H]2c1ccc(C(F)(F)F)cc1-c1ccc(F)nc1.

What is the InChIKey of 5-fluoro-2-[[(4S)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine;5-fluoro-2-[[(4R)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine?

The InChIKey is IVCRWQTZLVHQIM-ZCLATKBISA-N. The full InChI is InChI=1S/2C26H18F5N3O3S/c2*27-17-12-33-25(34-13-17)14-38(35,36)18-3-5-21-20(7-8-37-23(21)10-18)19-4-2-16(26(29,30)31)9-22(19)15-1-6-24(28)32-11-15/h2*1-6,9-13,20H,7-8,14H2/t2*20-/m10/s1.

What are the key properties of 5-fluoro-2-[[(4S)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine;5-fluoro-2-[[(4R)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine?

5-fluoro-2-[[(4S)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine;5-fluoro-2-[[(4R)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine has a molecular weight of 1095.01 g/mol, XLogP of 11.45, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-2-[[(4S)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine;5-fluoro-2-[[(4R)-4-[2-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]sulfonylmethyl]pyrimidine is sourced from PubChem (CID 158814686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158814686 — identifiers, structure, computed properties (public domain)

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