[(2S)-2-[3-(2,3-difluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

C22H18F2N6O2 — CID 134686753

About [(2S)-2-[3-(2,3-difluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

[(2S)-2-[3-(2,3-difluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 134686753) has the molecular formula C22H18F2N6O2 and a molecular weight of 436.42 g/mol. Its IUPAC name is [(2S)-2-[3-(2,3-difluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

• Compound Name: [(2S)-2-[3-(2,3-difluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
• PubChem CID: 134686753
• Molecular Formula: C22H18F2N6O2
• Molecular Weight: 436.42 g/mol
• Exact Mass: 436.15
• IUPAC Name: [(2S)-2-[3-(2,3-difluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
• SMILES: Cc1ccc(-n2nccn2)c(C(=O)N2CCC[C@H]2c2nc(-c3cccc(F)c3F)no2)c1
• InChI: InChI=1S/C22H18F2N6O2/c1-13-7-8-17(30-25-9-10-26-30)15(12-13)22(31)29-11-3-6-18(29)21-27-20(28-32-21)14-4-2-5-16(23)19(14)24/h2,4-5,7-10,12,18H,3,6,11H2,1H3/t18-/m0/s1
• InChIKey: LBLNCBKUVFTOAF-SFHVURJKSA-N
• XLogP: 3.88
• TPSA: 89.94 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.42
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[3-(2,3-difluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?

The IUPAC name of [(2S)-2-[3-(2,3-difluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (CID 134686753) is [(2S)-2-[3-(2,3-difluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.

What is the SMILES notation for [(2S)-2-[3-(2,3-difluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?

The canonical SMILES for [(2S)-2-[3-(2,3-difluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2CCC[C@H]2c2nc(-c3cccc(F)c3F)no2)c1.

What is the InChIKey of [(2S)-2-[3-(2,3-difluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?

The InChIKey is LBLNCBKUVFTOAF-SFHVURJKSA-N. The full InChI is InChI=1S/C22H18F2N6O2/c1-13-7-8-17(30-25-9-10-26-30)15(12-13)22(31)29-11-3-6-18(29)21-27-20(28-32-21)14-4-2-5-16(23)19(14)24/h2,4-5,7-10,12,18H,3,6,11H2,1H3/t18-/m0/s1.

What are the key properties of [(2S)-2-[3-(2,3-difluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?

[(2S)-2-[3-(2,3-difluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 436.42 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[3-(2,3-difluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 134686753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).