(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

C22H21F2N5O4 — CID 165396195

About (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

(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 (PubChem CID 165396195) has the molecular formula C22H21F2N5O4 and a molecular weight of 457.44 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 165396195
• Molecular Formula: C22H21F2N5O4
• Molecular Weight: 457.44 g/mol
• Exact Mass: 457.16
• IUPAC Name: (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
• SMILES: C[C@H]1[C@H](O)CN1c1nc(-c2ccc3c(c2)OC[C@]32NC(=O)N(C)C2=O)c2c(n1)C(F)(F)CC2
• InChI: InChI=1S/C22H21F2N5O4/c1-10-14(30)8-29(10)19-25-16(12-5-6-22(23,24)17(12)26-19)11-3-4-13-15(7-11)33-9-21(13)18(31)28(2)20(32)27-21/h3-4,7,10,14,30H,5-6,8-9H2,1-2H3,(H,27,32)/t10-,14+,21-/m0/s1
• InChIKey: LWHGJBINRZYXFE-TUAQGKDASA-N
• XLogP: 1.52
• TPSA: 107.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.44
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is C[C@H]1[C@H](O)CN1c1nc(-c2ccc3c(c2)OC[C@]32NC(=O)N(C)C2=O)c2c(n1)C(F)(F)CC2.

What is the InChIKey of (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?

The InChIKey is LWHGJBINRZYXFE-TUAQGKDASA-N. The full InChI is InChI=1S/C22H21F2N5O4/c1-10-14(30)8-29(10)19-25-16(12-5-6-22(23,24)17(12)26-19)11-3-4-13-15(7-11)33-9-21(13)18(31)28(2)20(32)27-21/h3-4,7,10,14,30H,5-6,8-9H2,1-2H3,(H,27,32)/t10-,14+,21-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 457.44 g/mol, XLogP of 1.52, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 165396195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).