[(3R)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone

C16H16BrN3O2S — CID 129417980

IUPAC[(3R)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
SMILESCSc1ncccc1C(=O)N1CC[C@@H](Oc2ncccc2Br)C1
InChIInChI=1S/C16H16BrN3O2S/c1-23-15-12(4-2-8-19-15)16(21)20-9-6-11(10-20)22-14-13(17)5-3-7-18-14/h2-5,7-8,11H,6,9-10H2,1H3/t11-/m1/s1
InChIKeyVQURXDQAMHOZPN-LLVKDONJSA-N
MW394.29 g/mol
LogP3.25
Rot. Bonds4

About [(3R)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone

[(3R)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone (PubChem CID 129417980) has the molecular formula C16H16BrN3O2S and a molecular weight of 394.29 g/mol. Its IUPAC name is [(3R)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[(3R)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
PubChem CID129417980
Molecular FormulaC16H16BrN3O2S
Molecular Weight394.29 g/mol
Exact Mass393.01
IUPAC Name[(3R)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
SMILESCSc1ncccc1C(=O)N1CC[C@@H](Oc2ncccc2Br)C1
InChIInChI=1S/C16H16BrN3O2S/c1-23-15-12(4-2-8-19-15)16(21)20-9-6-11(10-20)22-14-13(17)5-3-7-18-14/h2-5,7-8,11H,6,9-10H2,1H3/t11-/m1/s1
InChIKeyVQURXDQAMHOZPN-LLVKDONJSA-N
XLogP3.25
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.29
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3R)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone with MolForge

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Related Compounds

[(3S)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-[2-(difluoromethylsulfanyl)phenyl]methanone
CID 129416252
(2-methylsulfanyl-3-pyridinyl)-(3-pyrimidin-2-yloxypiperidin-1-yl)methanone
CID 122257485
[(3S)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-(furan-3-yl)methanone
CID 129418013
tert-butyl (3R)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 97102850
(2-bromophenyl)-[3-[3-(dimethylamino)pyrazin-2-yl]oxypyrrolidin-1-yl]methanone
CID 91914160
[1-[(3S)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate
CID 129417668
(2-methylsulfanyl-3-pyridinyl)-(3-pyrimidin-4-yloxypiperidin-1-yl)methanone
CID 122259988
1-[(3R)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one
CID 129418139
[(3S)-3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]-(2-methyl-3-pyridinyl)methanone
CID 100612049
[4-[(3-bromo-2-pyridinyl)oxy]piperidin-1-yl]-cyclopropylmethanone
CID 71799453
(2-methylsulfanyl-3-pyridinyl)-[(3R)-3-methylsulfonylpyrrolidin-1-yl]methanone
CID 97414904
[(3R)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 129417351

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone?
The IUPAC name of [(3R)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone (CID 129417980) is [(3R)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone.
What is the SMILES notation for [(3R)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone?
The canonical SMILES for [(3R)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone is CSc1ncccc1C(=O)N1CC[C@@H](Oc2ncccc2Br)C1.
What is the InChIKey of [(3R)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone?
The InChIKey is VQURXDQAMHOZPN-LLVKDONJSA-N. The full InChI is InChI=1S/C16H16BrN3O2S/c1-23-15-12(4-2-8-19-15)16(21)20-9-6-11(10-20)22-14-13(17)5-3-7-18-14/h2-5,7-8,11H,6,9-10H2,1H3/t11-/m1/s1.
What are the key properties of [(3R)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone?
[(3R)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone has a molecular weight of 394.29 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone is sourced from PubChem (CID 129417980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).