2-[[2-[3-acetamido-4-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid

C33H28FN5O5 — CID 177254537

About 2-[[2-[3-acetamido-4-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid

2-[[2-[3-acetamido-4-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid (PubChem CID 177254537) has the molecular formula C33H28FN5O5 and a molecular weight of 593.62 g/mol. Its IUPAC name is 2-[[2-[3-acetamido-4-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[2-[3-acetamido-4-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
• PubChem CID: 177254537
• Molecular Formula: C33H28FN5O5
• Molecular Weight: 593.62 g/mol
• Exact Mass: 593.21
• IUPAC Name: 2-[[2-[3-acetamido-4-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
• SMILES: COCCn1c(Cc2ccccc2-c2nccc(OCc3ccc(C#N)cc3F)c2NC(C)=O)nc2ccc(C(=O)O)cc21
• InChI: InChI=1S/C33H28FN5O5/c1-20(40)37-32-29(44-19-24-8-7-21(18-35)15-26(24)34)11-12-36-31(32)25-6-4-3-5-22(25)17-30-38-27-10-9-23(33(41)42)16-28(27)39(30)13-14-43-2/h3-12,15-16H,13-14,17,19H2,1-2H3,(H,37,40)(H,41,42)
• InChIKey: DOEXOXAJJYYZRD-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 139.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.62
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-acetamido-4-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[2-[3-acetamido-4-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid (CID 177254537) is 2-[[2-[3-acetamido-4-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[2-[3-acetamido-4-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[2-[3-acetamido-4-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid is COCCn1c(Cc2ccccc2-c2nccc(OCc3ccc(C#N)cc3F)c2NC(C)=O)nc2ccc(C(=O)O)cc21.

What is the InChIKey of 2-[[2-[3-acetamido-4-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?

The InChIKey is DOEXOXAJJYYZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28FN5O5/c1-20(40)37-32-29(44-19-24-8-7-21(18-35)15-26(24)34)11-12-36-31(32)25-6-4-3-5-22(25)17-30-38-27-10-9-23(33(41)42)16-28(27)39(30)13-14-43-2/h3-12,15-16H,13-14,17,19H2,1-2H3,(H,37,40)(H,41,42).

What are the key properties of 2-[[2-[3-acetamido-4-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?

2-[[2-[3-acetamido-4-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid has a molecular weight of 593.62 g/mol, XLogP of 5.58, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[3-acetamido-4-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 177254537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).