3-[[6-(2-fluoro-2-methylpropoxy)-3-pyridinyl]oxy]-1-(2-methylpyrimidin-5-yl)pyrrolidin-2-one;methyl-methylidene-oxo-pentan-3-yl-λ6-sulfane

C₂₅H₃₇FN₄O₄S — CID 142414605

About 3-[[6-(2-fluoro-2-methylpropoxy)-3-pyridinyl]oxy]-1-(2-methylpyrimidin-5-yl)pyrrolidin-2-one;methyl-methylidene-oxo-pentan-3-yl-λ6-sulfane

3-[[6-(2-fluoro-2-methylpropoxy)-3-pyridinyl]oxy]-1-(2-methylpyrimidin-5-yl)pyrrolidin-2-one;methyl-methylidene-oxo-pentan-3-yl-λ6-sulfane (PubChem CID 142414605) has the molecular formula C₂₅H₃₇FN₄O₄S and a molecular weight of 508.66 g/mol. Its IUPAC name is 3-[[6-(2-fluoro-2-methylpropoxy)-3-pyridinyl]oxy]-1-(2-methylpyrimidin-5-yl)pyrrolidin-2-one;methyl-methylidene-oxo-pentan-3-yl-λ6-sulfane.

Molecular Properties

• Compound Name: 3-[[6-(2-fluoro-2-methylpropoxy)-3-pyridinyl]oxy]-1-(2-methylpyrimidin-5-yl)pyrrolidin-2-one;methyl-methylidene-oxo-pentan-3-yl-λ6-sulfane
• PubChem CID: 142414605
• Molecular Formula: C₂₅H₃₇FN₄O₄S
• Molecular Weight: 508.66 g/mol
• Exact Mass: 508.25
• IUPAC Name: 3-[[6-(2-fluoro-2-methylpropoxy)-3-pyridinyl]oxy]-1-(2-methylpyrimidin-5-yl)pyrrolidin-2-one;methyl-methylidene-oxo-pentan-3-yl-λ6-sulfane
• SMILES: C=S(C)(=O)C(CC)CC.Cc1ncc(N2CCC(Oc3ccc(OCC(C)(C)F)nc3)C2=O)cn1
• InChI: InChI=1S/C18H21FN4O3.C7H16OS/c1-12-20-8-13(9-21-12)23-7-6-15(17(23)24)26-14-4-5-16(22-10-14)25-11-18(2,3)19;1-5-7(6-2)9(3,4)8/h4-5,8-10,15H,6-7,11H2,1-3H3;7H,3,5-6H2,1-2,4H3
• InChIKey: LAQGMXMOCWGHTM-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 94.51 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.66
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(2-fluoro-2-methylpropoxy)-3-pyridinyl]oxy]-1-(2-methylpyrimidin-5-yl)pyrrolidin-2-one;methyl-methylidene-oxo-pentan-3-yl-λ6-sulfane?

The IUPAC name of 3-[[6-(2-fluoro-2-methylpropoxy)-3-pyridinyl]oxy]-1-(2-methylpyrimidin-5-yl)pyrrolidin-2-one;methyl-methylidene-oxo-pentan-3-yl-λ6-sulfane (CID 142414605) is 3-[[6-(2-fluoro-2-methylpropoxy)-3-pyridinyl]oxy]-1-(2-methylpyrimidin-5-yl)pyrrolidin-2-one;methyl-methylidene-oxo-pentan-3-yl-λ6-sulfane.

What is the SMILES notation for 3-[[6-(2-fluoro-2-methylpropoxy)-3-pyridinyl]oxy]-1-(2-methylpyrimidin-5-yl)pyrrolidin-2-one;methyl-methylidene-oxo-pentan-3-yl-λ6-sulfane?

The canonical SMILES for 3-[[6-(2-fluoro-2-methylpropoxy)-3-pyridinyl]oxy]-1-(2-methylpyrimidin-5-yl)pyrrolidin-2-one;methyl-methylidene-oxo-pentan-3-yl-λ6-sulfane is C=S(C)(=O)C(CC)CC.Cc1ncc(N2CCC(Oc3ccc(OCC(C)(C)F)nc3)C2=O)cn1.

What is the InChIKey of 3-[[6-(2-fluoro-2-methylpropoxy)-3-pyridinyl]oxy]-1-(2-methylpyrimidin-5-yl)pyrrolidin-2-one;methyl-methylidene-oxo-pentan-3-yl-λ6-sulfane?

The InChIKey is LAQGMXMOCWGHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O3.C7H16OS/c1-12-20-8-13(9-21-12)23-7-6-15(17(23)24)26-14-4-5-16(22-10-14)25-11-18(2,3)19;1-5-7(6-2)9(3,4)8/h4-5,8-10,15H,6-7,11H2,1-3H3;7H,3,5-6H2,1-2,4H3.

What are the key properties of 3-[[6-(2-fluoro-2-methylpropoxy)-3-pyridinyl]oxy]-1-(2-methylpyrimidin-5-yl)pyrrolidin-2-one;methyl-methylidene-oxo-pentan-3-yl-λ6-sulfane?

3-[[6-(2-fluoro-2-methylpropoxy)-3-pyridinyl]oxy]-1-(2-methylpyrimidin-5-yl)pyrrolidin-2-one;methyl-methylidene-oxo-pentan-3-yl-λ6-sulfane has a molecular weight of 508.66 g/mol, XLogP of 4.01, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-(2-fluoro-2-methylpropoxy)-3-pyridinyl]oxy]-1-(2-methylpyrimidin-5-yl)pyrrolidin-2-one;methyl-methylidene-oxo-pentan-3-yl-λ6-sulfane is sourced from PubChem (CID 142414605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142414605 — identifiers, structure, computed properties (public domain)

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