5-bromo-1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-[(3R)-pyrrolidin-3-yl]benzimidazol-2-one

C20H16BrF3N6O2 — CID 155341886

About 5-bromo-1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-[(3R)-pyrrolidin-3-yl]benzimidazol-2-one

5-bromo-1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-[(3R)-pyrrolidin-3-yl]benzimidazol-2-one (PubChem CID 155341886) has the molecular formula C20H16BrF3N6O2 and a molecular weight of 509.29 g/mol. Its IUPAC name is 5-bromo-1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-[(3R)-pyrrolidin-3-yl]benzimidazol-2-one.

Molecular Properties

• Compound Name: 5-bromo-1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-[(3R)-pyrrolidin-3-yl]benzimidazol-2-one
• PubChem CID: 155341886
• Molecular Formula: C20H16BrF3N6O2
• Molecular Weight: 509.29 g/mol
• Exact Mass: 508.05
• IUPAC Name: 5-bromo-1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-[(3R)-pyrrolidin-3-yl]benzimidazol-2-one
• SMILES: O=c1n(Cc2ccc(-c3nnc(C(F)F)o3)cn2)c2cc(F)c(Br)cc2n1[C@@H]1CCNC1
• InChI: InChI=1S/C20H16BrF3N6O2/c21-13-5-16-15(6-14(13)22)29(20(31)30(16)12-3-4-25-8-12)9-11-2-1-10(7-26-11)18-27-28-19(32-18)17(23)24/h1-2,5-7,12,17,25H,3-4,8-9H2/t12-/m1/s1
• InChIKey: TZHRFHTYMFLXNQ-GFCCVEGCSA-N
• XLogP: 3.67
• TPSA: 90.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.29
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-[(3R)-pyrrolidin-3-yl]benzimidazol-2-one?

The IUPAC name of 5-bromo-1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-[(3R)-pyrrolidin-3-yl]benzimidazol-2-one (CID 155341886) is 5-bromo-1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-[(3R)-pyrrolidin-3-yl]benzimidazol-2-one.

What is the SMILES notation for 5-bromo-1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-[(3R)-pyrrolidin-3-yl]benzimidazol-2-one?

The canonical SMILES for 5-bromo-1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-[(3R)-pyrrolidin-3-yl]benzimidazol-2-one is O=c1n(Cc2ccc(-c3nnc(C(F)F)o3)cn2)c2cc(F)c(Br)cc2n1[C@@H]1CCNC1.

What is the InChIKey of 5-bromo-1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-[(3R)-pyrrolidin-3-yl]benzimidazol-2-one?

The InChIKey is TZHRFHTYMFLXNQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H16BrF3N6O2/c21-13-5-16-15(6-14(13)22)29(20(31)30(16)12-3-4-25-8-12)9-11-2-1-10(7-26-11)18-27-28-19(32-18)17(23)24/h1-2,5-7,12,17,25H,3-4,8-9H2/t12-/m1/s1.

What are the key properties of 5-bromo-1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-[(3R)-pyrrolidin-3-yl]benzimidazol-2-one?

5-bromo-1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-[(3R)-pyrrolidin-3-yl]benzimidazol-2-one has a molecular weight of 509.29 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-[(3R)-pyrrolidin-3-yl]benzimidazol-2-one is sourced from PubChem (CID 155341886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).