2-[[3-[6-[(4-cyano-2-fluorophenoxy)methyl]-3-fluoro-2-pyridinyl]pyrrolidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

C30H27F2N5O4 — CID 167259769

About 2-[[3-[6-[(4-cyano-2-fluorophenoxy)methyl]-3-fluoro-2-pyridinyl]pyrrolidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

2-[[3-[6-[(4-cyano-2-fluorophenoxy)methyl]-3-fluoro-2-pyridinyl]pyrrolidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 167259769) has the molecular formula C30H27F2N5O4 and a molecular weight of 559.57 g/mol. Its IUPAC name is 2-[[3-[6-[(4-cyano-2-fluorophenoxy)methyl]-3-fluoro-2-pyridinyl]pyrrolidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[3-[6-[(4-cyano-2-fluorophenoxy)methyl]-3-fluoro-2-pyridinyl]pyrrolidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• PubChem CID: 167259769
• Molecular Formula: C30H27F2N5O4
• Molecular Weight: 559.57 g/mol
• Exact Mass: 559.20
• IUPAC Name: 2-[[3-[6-[(4-cyano-2-fluorophenoxy)methyl]-3-fluoro-2-pyridinyl]pyrrolidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• SMILES: N#Cc1ccc(OCc2ccc(F)c(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4CC4CCO4)C3)n2)c(F)c1
• InChI: InChI=1S/C30H27F2N5O4/c31-23-4-3-21(17-41-27-6-1-18(13-33)11-24(27)32)34-29(23)20-7-9-36(14-20)16-28-35-25-5-2-19(30(38)39)12-26(25)37(28)15-22-8-10-40-22/h1-6,11-12,20,22H,7-10,14-17H2,(H,38,39)
• InChIKey: JGHYQHYXIMWZCL-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 113.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.57
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[6-[(4-cyano-2-fluorophenoxy)methyl]-3-fluoro-2-pyridinyl]pyrrolidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[3-[6-[(4-cyano-2-fluorophenoxy)methyl]-3-fluoro-2-pyridinyl]pyrrolidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (CID 167259769) is 2-[[3-[6-[(4-cyano-2-fluorophenoxy)methyl]-3-fluoro-2-pyridinyl]pyrrolidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[3-[6-[(4-cyano-2-fluorophenoxy)methyl]-3-fluoro-2-pyridinyl]pyrrolidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[3-[6-[(4-cyano-2-fluorophenoxy)methyl]-3-fluoro-2-pyridinyl]pyrrolidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is N#Cc1ccc(OCc2ccc(F)c(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4CC4CCO4)C3)n2)c(F)c1.

What is the InChIKey of 2-[[3-[6-[(4-cyano-2-fluorophenoxy)methyl]-3-fluoro-2-pyridinyl]pyrrolidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The InChIKey is JGHYQHYXIMWZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F2N5O4/c31-23-4-3-21(17-41-27-6-1-18(13-33)11-24(27)32)34-29(23)20-7-9-36(14-20)16-28-35-25-5-2-19(30(38)39)12-26(25)37(28)15-22-8-10-40-22/h1-6,11-12,20,22H,7-10,14-17H2,(H,38,39).

What are the key properties of 2-[[3-[6-[(4-cyano-2-fluorophenoxy)methyl]-3-fluoro-2-pyridinyl]pyrrolidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

2-[[3-[6-[(4-cyano-2-fluorophenoxy)methyl]-3-fluoro-2-pyridinyl]pyrrolidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 559.57 g/mol, XLogP of 4.64, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[6-[(4-cyano-2-fluorophenoxy)methyl]-3-fluoro-2-pyridinyl]pyrrolidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 167259769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).