3-[6-bromo-3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-2-oxobenzimidazol-1-yl]pyrrolidine-1-carboxylic acid

C21H16BrF3N6O4 — CID 175205049

About 3-[6-bromo-3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-2-oxobenzimidazol-1-yl]pyrrolidine-1-carboxylic acid

3-[6-bromo-3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-2-oxobenzimidazol-1-yl]pyrrolidine-1-carboxylic acid (PubChem CID 175205049) has the molecular formula C21H16BrF3N6O4 and a molecular weight of 553.30 g/mol. Its IUPAC name is 3-[6-bromo-3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-2-oxobenzimidazol-1-yl]pyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[6-bromo-3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-2-oxobenzimidazol-1-yl]pyrrolidine-1-carboxylic acid
• PubChem CID: 175205049
• Molecular Formula: C21H16BrF3N6O4
• Molecular Weight: 553.30 g/mol
• Exact Mass: 552.04
• IUPAC Name: 3-[6-bromo-3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-2-oxobenzimidazol-1-yl]pyrrolidine-1-carboxylic acid
• SMILES: O=C(O)N1CCC(n2c(=O)n(Cc3ccc(-c4nnc(C(F)F)o4)cn3)c3cc(F)c(Br)cc32)C1
• InChI: InChI=1S/C21H16BrF3N6O4/c22-13-5-16-15(6-14(13)23)30(20(32)31(16)12-3-4-29(9-12)21(33)34)8-11-2-1-10(7-26-11)18-27-28-19(35-18)17(24)25/h1-2,5-7,12,17H,3-4,8-9H2,(H,33,34)
• InChIKey: BIPAUEPGBNDZNF-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 119.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.30
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[6-bromo-3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-2-oxobenzimidazol-1-yl]pyrrolidine-1-carboxylic acid?

The IUPAC name of 3-[6-bromo-3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-2-oxobenzimidazol-1-yl]pyrrolidine-1-carboxylic acid (CID 175205049) is 3-[6-bromo-3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-2-oxobenzimidazol-1-yl]pyrrolidine-1-carboxylic acid.

What is the SMILES notation for 3-[6-bromo-3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-2-oxobenzimidazol-1-yl]pyrrolidine-1-carboxylic acid?

The canonical SMILES for 3-[6-bromo-3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-2-oxobenzimidazol-1-yl]pyrrolidine-1-carboxylic acid is O=C(O)N1CCC(n2c(=O)n(Cc3ccc(-c4nnc(C(F)F)o4)cn3)c3cc(F)c(Br)cc32)C1.

What is the InChIKey of 3-[6-bromo-3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-2-oxobenzimidazol-1-yl]pyrrolidine-1-carboxylic acid?

The InChIKey is BIPAUEPGBNDZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrF3N6O4/c22-13-5-16-15(6-14(13)23)30(20(32)31(16)12-3-4-29(9-12)21(33)34)8-11-2-1-10(7-26-11)18-27-28-19(35-18)17(24)25/h1-2,5-7,12,17H,3-4,8-9H2,(H,33,34).

What are the key properties of 3-[6-bromo-3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-2-oxobenzimidazol-1-yl]pyrrolidine-1-carboxylic acid?

3-[6-bromo-3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-2-oxobenzimidazol-1-yl]pyrrolidine-1-carboxylic acid has a molecular weight of 553.30 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-bromo-3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-2-oxobenzimidazol-1-yl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 175205049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).