(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

C19H21F3N4O3S — CID 165395981

About (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

(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 (PubChem CID 165395981) has the molecular formula C19H21F3N4O3S and a molecular weight of 442.46 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 165395981
• Molecular Formula: C19H21F3N4O3S
• Molecular Weight: 442.46 g/mol
• Exact Mass: 442.13
• IUPAC Name: (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
• SMILES: [H]N=S(C)(=O)c1cc(-c2nc(N3C[C@@H](O)[C@@H]3C)nc3c2CCC3(F)F)cc(F)c1OC
• InChI: InChI=1S/C19H21F3N4O3S/c1-9-13(27)8-26(9)18-24-15(11-4-5-19(21,22)17(11)25-18)10-6-12(20)16(29-2)14(7-10)30(3,23)28/h6-7,9,13,23,27H,4-5,8H2,1-3H3/t9-,13+,30?/m0/s1
• InChIKey: TVGPRQHQMWWHQU-PBJQIZRBSA-N
• XLogP: 2.93
• TPSA: 99.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.46
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is [H]N=S(C)(=O)c1cc(-c2nc(N3C[C@@H](O)[C@@H]3C)nc3c2CCC3(F)F)cc(F)c1OC.

What is the InChIKey of (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?

The InChIKey is TVGPRQHQMWWHQU-PBJQIZRBSA-N. The full InChI is InChI=1S/C19H21F3N4O3S/c1-9-13(27)8-26(9)18-24-15(11-4-5-19(21,22)17(11)25-18)10-6-12(20)16(29-2)14(7-10)30(3,23)28/h6-7,9,13,23,27H,4-5,8H2,1-3H3/t9-,13+,30?/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 442.46 g/mol, XLogP of 2.93, 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-[3-fluoro-4-methoxy-5-(methylsulfonimidoyl)phenyl]-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2-methylazetidin-3-ol is sourced from PubChem (CID 165395981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).