6-[(1R)-1-(3-fluoroazetidin-1-yl)ethyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C27H27F4N5O2 — CID 139349905

About 6-[(1R)-1-(3-fluoroazetidin-1-yl)ethyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

6-[(1R)-1-(3-fluoroazetidin-1-yl)ethyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 139349905) has the molecular formula C27H27F4N5O2 and a molecular weight of 529.54 g/mol. Its IUPAC name is 6-[(1R)-1-(3-fluoroazetidin-1-yl)ethyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 6-[(1R)-1-(3-fluoroazetidin-1-yl)ethyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• PubChem CID: 139349905
• Molecular Formula: C27H27F4N5O2
• Molecular Weight: 529.54 g/mol
• Exact Mass: 529.21
• IUPAC Name: 6-[(1R)-1-(3-fluoroazetidin-1-yl)ethyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• SMILES: C[C@H](c1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3(Cc4nncn4C)COC3)c1)C2=O)N1CC(F)C1
• InChI: InChI=1S/C27H27F4N5O2/c1-16(35-10-19(28)11-35)17-6-21-22(23(7-17)27(29,30)31)12-36(25(21)37)20-5-3-4-18(8-20)26(13-38-14-26)9-24-33-32-15-34(24)2/h3-8,15-16,19H,9-14H2,1-2H3/t16-/m1/s1
• InChIKey: SZHKBPKMBVZLGU-MRXNPFEDSA-N
• XLogP: 4.22
• TPSA: 63.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.54
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[(1R)-1-(3-fluoroazetidin-1-yl)ethyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The IUPAC name of 6-[(1R)-1-(3-fluoroazetidin-1-yl)ethyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 139349905) is 6-[(1R)-1-(3-fluoroazetidin-1-yl)ethyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

What is the SMILES notation for 6-[(1R)-1-(3-fluoroazetidin-1-yl)ethyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The canonical SMILES for 6-[(1R)-1-(3-fluoroazetidin-1-yl)ethyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is C[C@H](c1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3(Cc4nncn4C)COC3)c1)C2=O)N1CC(F)C1.

What is the InChIKey of 6-[(1R)-1-(3-fluoroazetidin-1-yl)ethyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The InChIKey is SZHKBPKMBVZLGU-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H27F4N5O2/c1-16(35-10-19(28)11-35)17-6-21-22(23(7-17)27(29,30)31)12-36(25(21)37)20-5-3-4-18(8-20)26(13-38-14-26)9-24-33-32-15-34(24)2/h3-8,15-16,19H,9-14H2,1-2H3/t16-/m1/s1.

What are the key properties of 6-[(1R)-1-(3-fluoroazetidin-1-yl)ethyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

6-[(1R)-1-(3-fluoroazetidin-1-yl)ethyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 529.54 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1R)-1-(3-fluoroazetidin-1-yl)ethyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 139349905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).