2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-5-methyl-6-oxopyridazin-1-yl]methyl]-7-methyl-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

C32H27FN6O5 — CID 175246821

About 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-5-methyl-6-oxopyridazin-1-yl]methyl]-7-methyl-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-5-methyl-6-oxopyridazin-1-yl]methyl]-7-methyl-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 175246821) has the molecular formula C32H27FN6O5 and a molecular weight of 594.60 g/mol. Its IUPAC name is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-5-methyl-6-oxopyridazin-1-yl]methyl]-7-methyl-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-5-methyl-6-oxopyridazin-1-yl]methyl]-7-methyl-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• PubChem CID: 175246821
• Molecular Formula: C32H27FN6O5
• Molecular Weight: 594.60 g/mol
• Exact Mass: 594.20
• IUPAC Name: 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-5-methyl-6-oxopyridazin-1-yl]methyl]-7-methyl-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• SMILES: Cc1c(-c2cccc(OCc3ccc(C#N)cc3F)n2)cnn(Cc2nc3c(C)cc(C(=O)O)cc3n2CC2CCO2)c1=O
• InChI: InChI=1S/C32H27FN6O5/c1-18-10-22(32(41)42)12-27-30(18)37-28(38(27)15-23-8-9-43-23)16-39-31(40)19(2)24(14-35-39)26-4-3-5-29(36-26)44-17-21-7-6-20(13-34)11-25(21)33/h3-7,10-12,14,23H,8-9,15-17H2,1-2H3,(H,41,42)
• InChIKey: QJUINHDUAGCNSD-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 145.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.60
LogP ≤ 5	4.40
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]-5-methyl-6-oxopyridazin-1-yl]methyl]-7-methyl-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-5-methyl-6-oxopyridazin-1-yl]methyl]-7-methyl-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (CID 175246821) is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-5-methyl-6-oxopyridazin-1-yl]methyl]-7-methyl-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-5-methyl-6-oxopyridazin-1-yl]methyl]-7-methyl-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-5-methyl-6-oxopyridazin-1-yl]methyl]-7-methyl-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is Cc1c(-c2cccc(OCc3ccc(C#N)cc3F)n2)cnn(Cc2nc3c(C)cc(C(=O)O)cc3n2CC2CCO2)c1=O.

What is the InChIKey of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-5-methyl-6-oxopyridazin-1-yl]methyl]-7-methyl-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The InChIKey is QJUINHDUAGCNSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27FN6O5/c1-18-10-22(32(41)42)12-27-30(18)37-28(38(27)15-23-8-9-43-23)16-39-31(40)19(2)24(14-35-39)26-4-3-5-29(36-26)44-17-21-7-6-20(13-34)11-25(21)33/h3-7,10-12,14,23H,8-9,15-17H2,1-2H3,(H,41,42).

What are the key properties of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-5-methyl-6-oxopyridazin-1-yl]methyl]-7-methyl-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-5-methyl-6-oxopyridazin-1-yl]methyl]-7-methyl-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 594.60 g/mol, XLogP of 4.40, 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]-5-methyl-6-oxopyridazin-1-yl]methyl]-7-methyl-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 175246821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).