(2S,3R)-1-[4-[4-cyclopropyloxy-3-(methylsulfonimidoyl)phenyl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2-methylazetidin-3-ol

C21H24F2N4O3S — CID 165397433

IUPAC(2S,3R)-1-[4-[4-cyclopropyloxy-3-(methylsulfonimidoyl)phenyl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2-methylazetidin-3-ol
SMILES[H]N=[S@@](C)(=O)c1cc(-c2nc(N3C[C@@H](O)[C@@H]3C)nc3c2CCC3(F)F)ccc1OC1CC1
InChIInChI=1S/C21H24F2N4O3S/c1-11-15(28)10-27(11)20-25-18(14-7-8-21(22,23)19(14)26-20)12-3-6-16(30-13-4-5-13)17(9-12)31(2,24)29/h3,6,9,11,13,15,24,28H,4-5,7-8,10H2,1-2H3/t11-,15+,31-/m0/s1
InChIKeyGZQZTSSIXPMZSW-FAIPCNCQSA-N
MW450.51 g/mol
LogP3.33
Rot. Bonds5

About (2S,3R)-1-[4-[4-cyclopropyloxy-3-(methylsulfonimidoyl)phenyl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2-methylazetidin-3-ol

(2S,3R)-1-[4-[4-cyclopropyloxy-3-(methylsulfonimidoyl)phenyl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2-methylazetidin-3-ol (PubChem CID 165397433) has the molecular formula C21H24F2N4O3S and a molecular weight of 450.51 g/mol. Its IUPAC name is (2S,3R)-1-[4-[4-cyclopropyloxy-3-(methylsulfonimidoyl)phenyl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2-methylazetidin-3-ol.

Molecular Properties

Compound Name(2S,3R)-1-[4-[4-cyclopropyloxy-3-(methylsulfonimidoyl)phenyl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2-methylazetidin-3-ol
PubChem CID165397433
Molecular FormulaC21H24F2N4O3S
Molecular Weight450.51 g/mol
Exact Mass450.15
IUPAC Name(2S,3R)-1-[4-[4-cyclopropyloxy-3-(methylsulfonimidoyl)phenyl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2-methylazetidin-3-ol
SMILES[H]N=[S@@](C)(=O)c1cc(-c2nc(N3C[C@@H](O)[C@@H]3C)nc3c2CCC3(F)F)ccc1OC1CC1
InChIInChI=1S/C21H24F2N4O3S/c1-11-15(28)10-27(11)20-25-18(14-7-8-21(22,23)19(14)26-20)12-3-6-16(30-13-4-5-13)17(9-12)31(2,24)29/h3,6,9,11,13,15,24,28H,4-5,7-8,10H2,1-2H3/t11-,15+,31-/m0/s1
InChIKeyGZQZTSSIXPMZSW-FAIPCNCQSA-N
XLogP3.33
TPSA99.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S,3R)-1-[4-[4-cyclopropyloxy-3-(methylsulfonimidoyl)phenyl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2-methylazetidin-3-ol with MolForge

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Related Compounds

(2S,3R)-1-[7,7-difluoro-4-[3-fluoro-4-methoxy-5-(methylsulfonimidoyl)phenyl]-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2-methylazetidin-3-ol
CID 165395981
(2S,3R)-1-[7,7-difluoro-4-[4-methoxy-3-(methylsulfonimidoyl)phenyl]-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2,3-dimethylazetidin-3-ol
CID 167207618
8-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2,2-difluoro-3,4-dihydro-1,4-benzoxazepin-5-one
CID 165396871
[(3S)-6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-3-yl]methanesulfonamide
CID 167408831
N-[6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-4-methoxy-2,3-dihydro-1-benzofuran-3-yl]methanesulfonamide
CID 165396044
(2S)-1-[7,7-difluoro-4-[3-(methylsulfanylamino)-2,3-dihydro-1H-inden-5-yl]-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2-methylazetidin-3-ol
CID 167207731
(2S,3R)-1-[4-[4-(2-amino-1,1-difluoroethyl)phenyl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2-methylazetidin-3-ol
CID 165396802
6'-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]spiro[1,3-oxazolidine-4,3'-2H-1-benzofuran]-2-one
CID 165396636
(3R)-6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3'-methylspiro[2H-1-benzofuran-3,5'-imidazolidine]-2',4'-dione
CID 165396195
(2S,3R)-1-[4-[4-(3-amino-1,1-dioxothietan-3-yl)phenyl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2-methylazetidin-3-ol
CID 165395993
8-[7,7-difluoro-2-[(2S)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-(fluoromethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 167207551
6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]spiro[1,2-dihydroindene-3,4'-1,3-oxazolidine]-2'-one
CID 165396421

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-[4-[4-cyclopropyloxy-3-(methylsulfonimidoyl)phenyl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2-methylazetidin-3-ol?
The IUPAC name of (2S,3R)-1-[4-[4-cyclopropyloxy-3-(methylsulfonimidoyl)phenyl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2-methylazetidin-3-ol (CID 165397433) is (2S,3R)-1-[4-[4-cyclopropyloxy-3-(methylsulfonimidoyl)phenyl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2-methylazetidin-3-ol.
What is the SMILES notation for (2S,3R)-1-[4-[4-cyclopropyloxy-3-(methylsulfonimidoyl)phenyl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2-methylazetidin-3-ol?
The canonical SMILES for (2S,3R)-1-[4-[4-cyclopropyloxy-3-(methylsulfonimidoyl)phenyl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2-methylazetidin-3-ol is [H]N=[S@@](C)(=O)c1cc(-c2nc(N3C[C@@H](O)[C@@H]3C)nc3c2CCC3(F)F)ccc1OC1CC1.
What is the InChIKey of (2S,3R)-1-[4-[4-cyclopropyloxy-3-(methylsulfonimidoyl)phenyl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2-methylazetidin-3-ol?
The InChIKey is GZQZTSSIXPMZSW-FAIPCNCQSA-N. The full InChI is InChI=1S/C21H24F2N4O3S/c1-11-15(28)10-27(11)20-25-18(14-7-8-21(22,23)19(14)26-20)12-3-6-16(30-13-4-5-13)17(9-12)31(2,24)29/h3,6,9,11,13,15,24,28H,4-5,7-8,10H2,1-2H3/t11-,15+,31-/m0/s1.
What are the key properties of (2S,3R)-1-[4-[4-cyclopropyloxy-3-(methylsulfonimidoyl)phenyl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2-methylazetidin-3-ol?
(2S,3R)-1-[4-[4-cyclopropyloxy-3-(methylsulfonimidoyl)phenyl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2-methylazetidin-3-ol has a molecular weight of 450.51 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-[4-[4-cyclopropyloxy-3-(methylsulfonimidoyl)phenyl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2-methylazetidin-3-ol is sourced from PubChem (CID 165397433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).