2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylic acid

C30H26FN7O4 — CID 134611101

About 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylic acid

2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 134611101) has the molecular formula C30H26FN7O4 and a molecular weight of 567.58 g/mol. Its IUPAC name is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylic acid
• PubChem CID: 134611101
• Molecular Formula: C30H26FN7O4
• Molecular Weight: 567.58 g/mol
• Exact Mass: 567.20
• IUPAC Name: 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylic acid
• SMILES: N#Cc1ccc(COc2cccc(N3CCN(Cc4nc5ccc(C(=O)O)cc5n4Cc4cnco4)CC3)n2)c(F)c1
• InChI: InChI=1S/C30H26FN7O4/c31-24-12-20(14-32)4-5-22(24)18-41-29-3-1-2-27(35-29)37-10-8-36(9-11-37)17-28-34-25-7-6-21(30(39)40)13-26(25)38(28)16-23-15-33-19-42-23/h1-7,12-13,15,19H,8-11,16-18H2,(H,39,40)
• InChIKey: DGUQZFHWJDDMLD-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 133.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.58
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylic acid (CID 134611101) is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylic acid is N#Cc1ccc(COc2cccc(N3CCN(Cc4nc5ccc(C(=O)O)cc5n4Cc4cnco4)CC3)n2)c(F)c1.

What is the InChIKey of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylic acid?

The InChIKey is DGUQZFHWJDDMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN7O4/c31-24-12-20(14-32)4-5-22(24)18-41-29-3-1-2-27(35-29)37-10-8-36(9-11-37)17-28-34-25-7-6-21(30(39)40)13-26(25)38(28)16-23-15-33-19-42-23/h1-7,12-13,15,19H,8-11,16-18H2,(H,39,40).

What are the key properties of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylic acid?

2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 567.58 g/mol, XLogP of 4.08, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 134611101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).