4-[1-(6-bromo-3-pyridinyl)piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1H-pyridin-2-one

C22H22BrN3O4S — CID 87551038

IUPAC4-[1-(6-bromo-3-pyridinyl)piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1H-pyridin-2-one
SMILESCS(=O)(=O)c1ccc(-c2cc(OC3CCN(c4ccc(Br)nc4)CC3)cc(=O)[nH]2)cc1
InChIInChI=1S/C22H22BrN3O4S/c1-31(28,29)19-5-2-15(3-6-19)20-12-18(13-22(27)25-20)30-17-8-10-26(11-9-17)16-4-7-21(23)24-14-16/h2-7,12-14,17H,8-11H2,1H3,(H,25,27)
InChIKeyUBMROJBLRPQOTI-UHFFFAOYSA-N
MW504.41 g/mol
LogP3.65
Rot. Bonds5

About 4-[1-(6-bromo-3-pyridinyl)piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1H-pyridin-2-one

4-[1-(6-bromo-3-pyridinyl)piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1H-pyridin-2-one (PubChem CID 87551038) has the molecular formula C22H22BrN3O4S and a molecular weight of 504.41 g/mol. Its IUPAC name is 4-[1-(6-bromo-3-pyridinyl)piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name4-[1-(6-bromo-3-pyridinyl)piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1H-pyridin-2-one
PubChem CID87551038
Molecular FormulaC22H22BrN3O4S
Molecular Weight504.41 g/mol
Exact Mass503.05
IUPAC Name4-[1-(6-bromo-3-pyridinyl)piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1H-pyridin-2-one
SMILESCS(=O)(=O)c1ccc(-c2cc(OC3CCN(c4ccc(Br)nc4)CC3)cc(=O)[nH]2)cc1
InChIInChI=1S/C22H22BrN3O4S/c1-31(28,29)19-5-2-15(3-6-19)20-12-18(13-22(27)25-20)30-17-8-10-26(11-9-17)16-4-7-21(23)24-14-16/h2-7,12-14,17H,8-11H2,1H3,(H,25,27)
InChIKeyUBMROJBLRPQOTI-UHFFFAOYSA-N
XLogP3.65
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.41
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-[1-(6-bromo-3-pyridinyl)piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1H-pyridin-2-one?
The IUPAC name of 4-[1-(6-bromo-3-pyridinyl)piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1H-pyridin-2-one (CID 87551038) is 4-[1-(6-bromo-3-pyridinyl)piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1H-pyridin-2-one.
What is the SMILES notation for 4-[1-(6-bromo-3-pyridinyl)piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1H-pyridin-2-one?
The canonical SMILES for 4-[1-(6-bromo-3-pyridinyl)piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1H-pyridin-2-one is CS(=O)(=O)c1ccc(-c2cc(OC3CCN(c4ccc(Br)nc4)CC3)cc(=O)[nH]2)cc1.
What is the InChIKey of 4-[1-(6-bromo-3-pyridinyl)piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1H-pyridin-2-one?
The InChIKey is UBMROJBLRPQOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN3O4S/c1-31(28,29)19-5-2-15(3-6-19)20-12-18(13-22(27)25-20)30-17-8-10-26(11-9-17)16-4-7-21(23)24-14-16/h2-7,12-14,17H,8-11H2,1H3,(H,25,27).
What are the key properties of 4-[1-(6-bromo-3-pyridinyl)piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1H-pyridin-2-one?
4-[1-(6-bromo-3-pyridinyl)piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1H-pyridin-2-one has a molecular weight of 504.41 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(6-bromo-3-pyridinyl)piperidin-4-yl]oxy-6-(4-methylsulfonylphenyl)-1H-pyridin-2-one is sourced from PubChem (CID 87551038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).