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

C20H24F2N4O3S — CID 167207618

IUPAC(2S,3R)-1-[7,7-difluoro-4-[4-methoxy-3-(methylsulfonimidoyl)phenyl]-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2,3-dimethylazetidin-3-ol
SMILES[H]N=S(C)(=O)c1cc(-c2nc(N3C[C@@](C)(O)[C@@H]3C)nc3c2CCC3(F)F)ccc1OC
InChIInChI=1S/C20H24F2N4O3S/c1-11-19(2,27)10-26(11)18-24-16(13-7-8-20(21,22)17(13)25-18)12-5-6-14(29-3)15(9-12)30(4,23)28/h5-6,9,11,23,27H,7-8,10H2,1-4H3/t11-,19+,30?/m0/s1
InChIKeyFMYXHPGPVGEJTA-HMFLCQHNSA-N
MW438.50 g/mol
LogP3.19
Rot. Bonds4

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

(2S,3R)-1-[7,7-difluoro-4-[4-methoxy-3-(methylsulfonimidoyl)phenyl]-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2,3-dimethylazetidin-3-ol (PubChem CID 167207618) has the molecular formula C20H24F2N4O3S and a molecular weight of 438.50 g/mol. Its IUPAC name is (2S,3R)-1-[7,7-difluoro-4-[4-methoxy-3-(methylsulfonimidoyl)phenyl]-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2,3-dimethylazetidin-3-ol.

Molecular Properties

Compound Name(2S,3R)-1-[7,7-difluoro-4-[4-methoxy-3-(methylsulfonimidoyl)phenyl]-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2,3-dimethylazetidin-3-ol
PubChem CID167207618
Molecular FormulaC20H24F2N4O3S
Molecular Weight438.50 g/mol
Exact Mass438.15
IUPAC Name(2S,3R)-1-[7,7-difluoro-4-[4-methoxy-3-(methylsulfonimidoyl)phenyl]-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2,3-dimethylazetidin-3-ol
SMILES[H]N=S(C)(=O)c1cc(-c2nc(N3C[C@@](C)(O)[C@@H]3C)nc3c2CCC3(F)F)ccc1OC
InChIInChI=1S/C20H24F2N4O3S/c1-11-19(2,27)10-26(11)18-24-16(13-7-8-20(21,22)17(13)25-18)12-5-6-14(29-3)15(9-12)30(4,23)28/h5-6,9,11,23,27H,7-8,10H2,1-4H3/t11-,19+,30?/m0/s1
InChIKeyFMYXHPGPVGEJTA-HMFLCQHNSA-N
XLogP3.19
TPSA99.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

(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
(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
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
4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]benzamide
CID 165396617
4-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-(trifluoromethoxy)benzamide
CID 165396590
N-[(3R)-6-[2-[3,3-difluoro-2-(hydroxymethyl)azetidin-1-yl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-3-yl]methanesulfonamide
CID 165397315
N-[5-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]methanesulfonamide
CID 165396185
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-[[5-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-7-yl]methyl]methanesulfonamide
CID 165395760
7,7-difluoro-4-(4-methylphenyl)-2-methylsulfonyl-5,6-dihydrocyclopenta[d]pyrimidine
CID 167207487
(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

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-[7,7-difluoro-4-[4-methoxy-3-(methylsulfonimidoyl)phenyl]-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2,3-dimethylazetidin-3-ol?
The IUPAC name of (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) is (2S,3R)-1-[7,7-difluoro-4-[4-methoxy-3-(methylsulfonimidoyl)phenyl]-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2,3-dimethylazetidin-3-ol.
What is the SMILES notation for (2S,3R)-1-[7,7-difluoro-4-[4-methoxy-3-(methylsulfonimidoyl)phenyl]-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2,3-dimethylazetidin-3-ol?
The canonical SMILES for (2S,3R)-1-[7,7-difluoro-4-[4-methoxy-3-(methylsulfonimidoyl)phenyl]-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2,3-dimethylazetidin-3-ol is [H]N=S(C)(=O)c1cc(-c2nc(N3C[C@@](C)(O)[C@@H]3C)nc3c2CCC3(F)F)ccc1OC.
What is the InChIKey of (2S,3R)-1-[7,7-difluoro-4-[4-methoxy-3-(methylsulfonimidoyl)phenyl]-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2,3-dimethylazetidin-3-ol?
The InChIKey is FMYXHPGPVGEJTA-HMFLCQHNSA-N. The full InChI is InChI=1S/C20H24F2N4O3S/c1-11-19(2,27)10-26(11)18-24-16(13-7-8-20(21,22)17(13)25-18)12-5-6-14(29-3)15(9-12)30(4,23)28/h5-6,9,11,23,27H,7-8,10H2,1-4H3/t11-,19+,30?/m0/s1.
What are the key properties of (2S,3R)-1-[7,7-difluoro-4-[4-methoxy-3-(methylsulfonimidoyl)phenyl]-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2,3-dimethylazetidin-3-ol?
(2S,3R)-1-[7,7-difluoro-4-[4-methoxy-3-(methylsulfonimidoyl)phenyl]-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2,3-dimethylazetidin-3-ol has a molecular weight of 438.50 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-[7,7-difluoro-4-[4-methoxy-3-(methylsulfonimidoyl)phenyl]-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2,3-dimethylazetidin-3-ol is sourced from PubChem (CID 167207618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).