[3-[(6-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone

C16H22FN3O4S — CID 171704720

IUPAC[3-[(6-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
SMILESCS(=O)(=O)N1CCC(C(=O)N2CCC(Oc3cccc(F)n3)C2)CC1
InChIInChI=1S/C16H22FN3O4S/c1-25(22,23)20-9-5-12(6-10-20)16(21)19-8-7-13(11-19)24-15-4-2-3-14(17)18-15/h2-4,12-13H,5-11H2,1H3
InChIKeyYUDKFPGFTWVHSR-UHFFFAOYSA-N
MW371.43 g/mol
LogP0.87
Rot. Bonds4

About [3-[(6-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone

[3-[(6-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone (PubChem CID 171704720) has the molecular formula C16H22FN3O4S and a molecular weight of 371.43 g/mol. Its IUPAC name is [3-[(6-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone.

Molecular Properties

Compound Name[3-[(6-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
PubChem CID171704720
Molecular FormulaC16H22FN3O4S
Molecular Weight371.43 g/mol
Exact Mass371.13
IUPAC Name[3-[(6-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
SMILESCS(=O)(=O)N1CCC(C(=O)N2CCC(Oc3cccc(F)n3)C2)CC1
InChIInChI=1S/C16H22FN3O4S/c1-25(22,23)20-9-5-12(6-10-20)16(21)19-8-7-13(11-19)24-15-4-2-3-14(17)18-15/h2-4,12-13H,5-11H2,1H3
InChIKeyYUDKFPGFTWVHSR-UHFFFAOYSA-N
XLogP0.87
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [3-[(6-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone?
The IUPAC name of [3-[(6-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone (CID 171704720) is [3-[(6-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone.
What is the SMILES notation for [3-[(6-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone?
The canonical SMILES for [3-[(6-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone is CS(=O)(=O)N1CCC(C(=O)N2CCC(Oc3cccc(F)n3)C2)CC1.
What is the InChIKey of [3-[(6-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone?
The InChIKey is YUDKFPGFTWVHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O4S/c1-25(22,23)20-9-5-12(6-10-20)16(21)19-8-7-13(11-19)24-15-4-2-3-14(17)18-15/h2-4,12-13H,5-11H2,1H3.
What are the key properties of [3-[(6-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone?
[3-[(6-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone has a molecular weight of 371.43 g/mol, XLogP of 0.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(6-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone is sourced from PubChem (CID 171704720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).