3-[2-[1-(3,4-difluorophenyl)-5-oxopyrrolidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]cyclobutane-1-carboxylic acid

C27H24F2N4O4 — CID 154948550

About 3-[2-[1-(3,4-difluorophenyl)-5-oxopyrrolidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]cyclobutane-1-carboxylic acid

3-[2-[1-(3,4-difluorophenyl)-5-oxopyrrolidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]cyclobutane-1-carboxylic acid (PubChem CID 154948550) has the molecular formula C27H24F2N4O4 and a molecular weight of 506.51 g/mol. Its IUPAC name is 3-[2-[1-(3,4-difluorophenyl)-5-oxopyrrolidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]cyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-[1-(3,4-difluorophenyl)-5-oxopyrrolidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]cyclobutane-1-carboxylic acid
• PubChem CID: 154948550
• Molecular Formula: C27H24F2N4O4
• Molecular Weight: 506.51 g/mol
• Exact Mass: 506.18
• IUPAC Name: 3-[2-[1-(3,4-difluorophenyl)-5-oxopyrrolidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]cyclobutane-1-carboxylic acid
• SMILES: Cc1noc(C)c1-c1ccc2c(c1)nc(C1CCC(=O)N1c1ccc(F)c(F)c1)n2C1CC(C(=O)O)C1
• InChI: InChI=1S/C27H24F2N4O4/c1-13-25(14(2)37-31-13)15-3-6-22-21(11-15)30-26(33(22)18-9-16(10-18)27(35)36)23-7-8-24(34)32(23)17-4-5-19(28)20(29)12-17/h3-6,11-12,16,18,23H,7-10H2,1-2H3,(H,35,36)
• InChIKey: UAWZXWKQDUIZRI-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 101.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.51
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-(3,4-difluorophenyl)-5-oxopyrrolidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]cyclobutane-1-carboxylic acid?

The IUPAC name of 3-[2-[1-(3,4-difluorophenyl)-5-oxopyrrolidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]cyclobutane-1-carboxylic acid (CID 154948550) is 3-[2-[1-(3,4-difluorophenyl)-5-oxopyrrolidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]cyclobutane-1-carboxylic acid.

What is the SMILES notation for 3-[2-[1-(3,4-difluorophenyl)-5-oxopyrrolidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]cyclobutane-1-carboxylic acid?

The canonical SMILES for 3-[2-[1-(3,4-difluorophenyl)-5-oxopyrrolidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]cyclobutane-1-carboxylic acid is Cc1noc(C)c1-c1ccc2c(c1)nc(C1CCC(=O)N1c1ccc(F)c(F)c1)n2C1CC(C(=O)O)C1.

What is the InChIKey of 3-[2-[1-(3,4-difluorophenyl)-5-oxopyrrolidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]cyclobutane-1-carboxylic acid?

The InChIKey is UAWZXWKQDUIZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N4O4/c1-13-25(14(2)37-31-13)15-3-6-22-21(11-15)30-26(33(22)18-9-16(10-18)27(35)36)23-7-8-24(34)32(23)17-4-5-19(28)20(29)12-17/h3-6,11-12,16,18,23H,7-10H2,1-2H3,(H,35,36).

What are the key properties of 3-[2-[1-(3,4-difluorophenyl)-5-oxopyrrolidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]cyclobutane-1-carboxylic acid?

3-[2-[1-(3,4-difluorophenyl)-5-oxopyrrolidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]cyclobutane-1-carboxylic acid has a molecular weight of 506.51 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[1-(3,4-difluorophenyl)-5-oxopyrrolidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 154948550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).