N-[1-[4-[6-(1-ethylsulfonyl-3-hydroxyazetidin-3-yl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide

C21H24F3N3O5S — CID 123727565

IUPACN-[1-[4-[6-(1-ethylsulfonyl-3-hydroxyazetidin-3-yl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide
SMILESCCS(=O)(=O)N1CC(O)(c2ccc(-c3ccc(C(O)C(CF)NC(=O)C(F)F)cc3)cn2)C1
InChIInChI=1S/C21H24F3N3O5S/c1-2-33(31,32)27-11-21(30,12-27)17-8-7-15(10-25-17)13-3-5-14(6-4-13)18(28)16(9-22)26-20(29)19(23)24/h3-8,10,16,18-19,28,30H,2,9,11-12H2,1H3,(H,26,29)
InChIKeyGUQJMEMKJFLMBT-UHFFFAOYSA-N
MW487.50 g/mol
LogP1.35
Rot. Bonds9

About N-[1-[4-[6-(1-ethylsulfonyl-3-hydroxyazetidin-3-yl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide

N-[1-[4-[6-(1-ethylsulfonyl-3-hydroxyazetidin-3-yl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide (PubChem CID 123727565) has the molecular formula C21H24F3N3O5S and a molecular weight of 487.50 g/mol. Its IUPAC name is N-[1-[4-[6-(1-ethylsulfonyl-3-hydroxyazetidin-3-yl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide.

Molecular Properties

Compound NameN-[1-[4-[6-(1-ethylsulfonyl-3-hydroxyazetidin-3-yl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide
PubChem CID123727565
Molecular FormulaC21H24F3N3O5S
Molecular Weight487.50 g/mol
Exact Mass487.14
IUPAC NameN-[1-[4-[6-(1-ethylsulfonyl-3-hydroxyazetidin-3-yl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide
SMILESCCS(=O)(=O)N1CC(O)(c2ccc(-c3ccc(C(O)C(CF)NC(=O)C(F)F)cc3)cn2)C1
InChIInChI=1S/C21H24F3N3O5S/c1-2-33(31,32)27-11-21(30,12-27)17-8-7-15(10-25-17)13-3-5-14(6-4-13)18(28)16(9-22)26-20(29)19(23)24/h3-8,10,16,18-19,28,30H,2,9,11-12H2,1H3,(H,26,29)
InChIKeyGUQJMEMKJFLMBT-UHFFFAOYSA-N
XLogP1.35
TPSA119.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.50
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2,2-difluoro-N-[(1S,2S)-3-fluoro-1-hydroxy-1-[4-[6-(3-hydroxyazetidin-3-yl)-3-pyridinyl]phenyl]propan-2-yl]acetamide
CID 90074936
2,2-difluoro-N-[3-fluoro-1-[4-[6-(3-fluoroazetidin-3-yl)-3-pyridinyl]phenyl]-1-hydroxypropan-2-yl]acetamide
CID 123441816
N-[1-[4-[6-(3-aminooxetan-3-yl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide
CID 78164063
2,2-dichloro-N-[(1S,2S)-3-fluoro-1-hydroxy-1-[4-[6-(3-hydroxyoxetan-3-yl)-3-pyridinyl]phenyl]propan-2-yl]acetamide
CID 118549099
2,2-difluoro-N-[3-fluoro-1-hydroxy-1-[4-[6-(methylsulfonylmethyl)-3-pyridinyl]phenyl]propan-2-yl]acetamide
CID 123440196
2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[6-[(methylsulfonimidoyl)methyl]-3-pyridinyl]phenyl]propan-2-yl]acetamide
CID 162396830
2,2-difluoro-N-[(1S,2S)-3-fluoro-1-hydroxy-1-[4-[6-(sulfamoylmethyl)-3-pyridinyl]phenyl]propan-2-yl]acetamide
CID 90074737
2,2-difluoro-N-[3-fluoro-1-hydroxy-1-[4-[6-[(methylcarbamoylamino)methyl]-3-pyridinyl]phenyl]propan-2-yl]acetamide
CID 123542134
N-[(1S,2S)-1-[4-[6-(azetidin-3-yl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide
CID 90074791
2,2-difluoro-N-[(1S,2S)-3-fluoro-1-hydroxy-1-[4-[6-(oxetan-3-yl)-3-pyridinyl]phenyl]propan-2-yl]acetamide
CID 90074490
2,2-dichloro-N-[3-fluoro-1-[4-[6-(3-fluorooxetan-3-yl)-3-pyridinyl]phenyl]-1-hydroxypropan-2-yl]acetamide
CID 123506839
N-[(1R,2S)-1-[4-[6-(2-aminooxybutan-2-yl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide
CID 151616686

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[6-(1-ethylsulfonyl-3-hydroxyazetidin-3-yl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide?
The IUPAC name of N-[1-[4-[6-(1-ethylsulfonyl-3-hydroxyazetidin-3-yl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide (CID 123727565) is N-[1-[4-[6-(1-ethylsulfonyl-3-hydroxyazetidin-3-yl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide.
What is the SMILES notation for N-[1-[4-[6-(1-ethylsulfonyl-3-hydroxyazetidin-3-yl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide?
The canonical SMILES for N-[1-[4-[6-(1-ethylsulfonyl-3-hydroxyazetidin-3-yl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide is CCS(=O)(=O)N1CC(O)(c2ccc(-c3ccc(C(O)C(CF)NC(=O)C(F)F)cc3)cn2)C1.
What is the InChIKey of N-[1-[4-[6-(1-ethylsulfonyl-3-hydroxyazetidin-3-yl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide?
The InChIKey is GUQJMEMKJFLMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O5S/c1-2-33(31,32)27-11-21(30,12-27)17-8-7-15(10-25-17)13-3-5-14(6-4-13)18(28)16(9-22)26-20(29)19(23)24/h3-8,10,16,18-19,28,30H,2,9,11-12H2,1H3,(H,26,29).
What are the key properties of N-[1-[4-[6-(1-ethylsulfonyl-3-hydroxyazetidin-3-yl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide?
N-[1-[4-[6-(1-ethylsulfonyl-3-hydroxyazetidin-3-yl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide has a molecular weight of 487.50 g/mol, XLogP of 1.35, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[6-(1-ethylsulfonyl-3-hydroxyazetidin-3-yl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide is sourced from PubChem (CID 123727565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).