[(3S)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-[2-(difluoromethylsulfanyl)phenyl]methanone

C17H15BrF2N2O2S — CID 129416252

IUPAC[(3S)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-[2-(difluoromethylsulfanyl)phenyl]methanone
SMILESO=C(c1ccccc1SC(F)F)N1CC[C@H](Oc2ncccc2Br)C1
InChIInChI=1S/C17H15BrF2N2O2S/c18-13-5-3-8-21-15(13)24-11-7-9-22(10-11)16(23)12-4-1-2-6-14(12)25-17(19)20/h1-6,8,11,17H,7,9-10H2/t11-/m0/s1
InChIKeyAPEJVCNJZLKZKB-NSHDSACASA-N
MW429.29 g/mol
LogP4.45
Rot. Bonds5

About [(3S)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-[2-(difluoromethylsulfanyl)phenyl]methanone

[(3S)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-[2-(difluoromethylsulfanyl)phenyl]methanone (PubChem CID 129416252) has the molecular formula C17H15BrF2N2O2S and a molecular weight of 429.29 g/mol. Its IUPAC name is [(3S)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-[2-(difluoromethylsulfanyl)phenyl]methanone.

Molecular Properties

Compound Name[(3S)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-[2-(difluoromethylsulfanyl)phenyl]methanone
PubChem CID129416252
Molecular FormulaC17H15BrF2N2O2S
Molecular Weight429.29 g/mol
Exact Mass428.00
IUPAC Name[(3S)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-[2-(difluoromethylsulfanyl)phenyl]methanone
SMILESO=C(c1ccccc1SC(F)F)N1CC[C@H](Oc2ncccc2Br)C1
InChIInChI=1S/C17H15BrF2N2O2S/c18-13-5-3-8-21-15(13)24-11-7-9-22(10-11)16(23)12-4-1-2-6-14(12)25-17(19)20/h1-6,8,11,17H,7,9-10H2/t11-/m0/s1
InChIKeyAPEJVCNJZLKZKB-NSHDSACASA-N
XLogP4.45
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.29
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3S)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-[2-(difluoromethylsulfanyl)phenyl]methanone with MolForge

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Related Compounds

[(3R)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 129417980
[(3S)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-(furan-3-yl)methanone
CID 129418013
[(3R)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 129417351
1-[(3R)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one
CID 129418139
(2-bromophenyl)-[3-[3-(dimethylamino)pyrazin-2-yl]oxypyrrolidin-1-yl]methanone
CID 91914160
tert-butyl (3R)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 97102850
[4-[(3-bromo-2-pyridinyl)oxy]piperidin-1-yl]-cyclopropylmethanone
CID 71799453
[4-[(3-bromo-2-pyridinyl)oxy]piperidin-1-yl]-(1,2-oxazol-5-yl)methanone
CID 71799430
[1-[(3S)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate
CID 129417668
[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-cyclopropylmethanone
CID 122249860
[(3S)-3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]-(2-methyl-3-pyridinyl)methanone
CID 100612049
(2-fluorophenyl)-(3-pyrimidin-2-yloxypyrrolidin-1-yl)methanone
CID 122243263

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-[2-(difluoromethylsulfanyl)phenyl]methanone?
The IUPAC name of [(3S)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-[2-(difluoromethylsulfanyl)phenyl]methanone (CID 129416252) is [(3S)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-[2-(difluoromethylsulfanyl)phenyl]methanone.
What is the SMILES notation for [(3S)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-[2-(difluoromethylsulfanyl)phenyl]methanone?
The canonical SMILES for [(3S)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-[2-(difluoromethylsulfanyl)phenyl]methanone is O=C(c1ccccc1SC(F)F)N1CC[C@H](Oc2ncccc2Br)C1.
What is the InChIKey of [(3S)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-[2-(difluoromethylsulfanyl)phenyl]methanone?
The InChIKey is APEJVCNJZLKZKB-NSHDSACASA-N. The full InChI is InChI=1S/C17H15BrF2N2O2S/c18-13-5-3-8-21-15(13)24-11-7-9-22(10-11)16(23)12-4-1-2-6-14(12)25-17(19)20/h1-6,8,11,17H,7,9-10H2/t11-/m0/s1.
What are the key properties of [(3S)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-[2-(difluoromethylsulfanyl)phenyl]methanone?
[(3S)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-[2-(difluoromethylsulfanyl)phenyl]methanone has a molecular weight of 429.29 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-[2-(difluoromethylsulfanyl)phenyl]methanone is sourced from PubChem (CID 129416252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).