6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1'-ethyl-5'-hydroxyspiro[2H-1-benzofuran-3,4'-imidazolidine]-2'-one

C23H25F2N5O4 — CID 167207449

About 6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1'-ethyl-5'-hydroxyspiro[2H-1-benzofuran-3,4'-imidazolidine]-2'-one

6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1'-ethyl-5'-hydroxyspiro[2H-1-benzofuran-3,4'-imidazolidine]-2'-one (PubChem CID 167207449) has the molecular formula C23H25F2N5O4 and a molecular weight of 473.48 g/mol. Its IUPAC name is 6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1'-ethyl-5'-hydroxyspiro[2H-1-benzofuran-3,4'-imidazolidine]-2'-one.

Molecular Properties

• Compound Name: 6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1'-ethyl-5'-hydroxyspiro[2H-1-benzofuran-3,4'-imidazolidine]-2'-one
• PubChem CID: 167207449
• Molecular Formula: C23H25F2N5O4
• Molecular Weight: 473.48 g/mol
• Exact Mass: 473.19
• IUPAC Name: 6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1'-ethyl-5'-hydroxyspiro[2H-1-benzofuran-3,4'-imidazolidine]-2'-one
• SMILES: CCN1C(=O)NC2(COc3cc(-c4nc(N5C[C@@H](O)[C@@H]5C)nc5c4CCC5(F)F)ccc32)C1O
• InChI: InChI=1S/C23H25F2N5O4/c1-3-29-19(32)22(28-21(29)33)10-34-16-8-12(4-5-14(16)22)17-13-6-7-23(24,25)18(13)27-20(26-17)30-9-15(31)11(30)2/h4-5,8,11,15,19,31-32H,3,6-7,9-10H2,1-2H3,(H,28,33)/t11-,15+,19?,22?/m0/s1
• InChIKey: XPZLTAATNQBWDZ-VSNZKCEQSA-N
• XLogP: 1.70
• TPSA: 111.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.48
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1'-ethyl-5'-hydroxyspiro[2H-1-benzofuran-3,4'-imidazolidine]-2'-one?

The IUPAC name of 6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1'-ethyl-5'-hydroxyspiro[2H-1-benzofuran-3,4'-imidazolidine]-2'-one (CID 167207449) is 6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1'-ethyl-5'-hydroxyspiro[2H-1-benzofuran-3,4'-imidazolidine]-2'-one.

What is the SMILES notation for 6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1'-ethyl-5'-hydroxyspiro[2H-1-benzofuran-3,4'-imidazolidine]-2'-one?

The canonical SMILES for 6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1'-ethyl-5'-hydroxyspiro[2H-1-benzofuran-3,4'-imidazolidine]-2'-one is CCN1C(=O)NC2(COc3cc(-c4nc(N5C[C@@H](O)[C@@H]5C)nc5c4CCC5(F)F)ccc32)C1O.

What is the InChIKey of 6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1'-ethyl-5'-hydroxyspiro[2H-1-benzofuran-3,4'-imidazolidine]-2'-one?

The InChIKey is XPZLTAATNQBWDZ-VSNZKCEQSA-N. The full InChI is InChI=1S/C23H25F2N5O4/c1-3-29-19(32)22(28-21(29)33)10-34-16-8-12(4-5-14(16)22)17-13-6-7-23(24,25)18(13)27-20(26-17)30-9-15(31)11(30)2/h4-5,8,11,15,19,31-32H,3,6-7,9-10H2,1-2H3,(H,28,33)/t11-,15+,19?,22?/m0/s1.

What are the key properties of 6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1'-ethyl-5'-hydroxyspiro[2H-1-benzofuran-3,4'-imidazolidine]-2'-one?

6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1'-ethyl-5'-hydroxyspiro[2H-1-benzofuran-3,4'-imidazolidine]-2'-one has a molecular weight of 473.48 g/mol, XLogP of 1.70, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1'-ethyl-5'-hydroxyspiro[2H-1-benzofuran-3,4'-imidazolidine]-2'-one is sourced from PubChem (CID 167207449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).