2-[[4-[6-[(5-cyano-2-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-methoxy-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

C32H25F2N5O5 — CID 174246406

About 2-[[4-[6-[(5-cyano-2-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-methoxy-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

2-[[4-[6-[(5-cyano-2-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-methoxy-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 174246406) has the molecular formula C32H25F2N5O5 and a molecular weight of 597.58 g/mol. Its IUPAC name is 2-[[4-[6-[(5-cyano-2-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-methoxy-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-[(5-cyano-2-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-methoxy-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• PubChem CID: 174246406
• Molecular Formula: C32H25F2N5O5
• Molecular Weight: 597.58 g/mol
• Exact Mass: 597.18
• IUPAC Name: 2-[[4-[6-[(5-cyano-2-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-methoxy-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• SMILES: COc1cc(C(=O)O)cc2c1nc(Cc1cc(F)c(-c3cccc(OCc4ccc(C#N)cn4)n3)cc1F)n2CC1CCO1
• InChI: InChI=1S/C32H25F2N5O5/c1-42-28-11-20(32(40)41)10-27-31(28)38-29(39(27)16-22-7-8-43-22)12-19-9-25(34)23(13-24(19)33)26-3-2-4-30(37-26)44-17-21-6-5-18(14-35)15-36-21/h2-6,9-11,13,15,22H,7-8,12,16-17H2,1H3,(H,40,41)
• InChIKey: ZMXWXSKPCZCFQW-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 132.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.58
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(5-cyano-2-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-methoxy-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[6-[(5-cyano-2-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-methoxy-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (CID 174246406) is 2-[[4-[6-[(5-cyano-2-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-methoxy-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

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

The canonical SMILES for 2-[[4-[6-[(5-cyano-2-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-methoxy-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is COc1cc(C(=O)O)cc2c1nc(Cc1cc(F)c(-c3cccc(OCc4ccc(C#N)cn4)n3)cc1F)n2CC1CCO1.

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

The InChIKey is ZMXWXSKPCZCFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25F2N5O5/c1-42-28-11-20(32(40)41)10-27-31(28)38-29(39(27)16-22-7-8-43-22)12-19-9-25(34)23(13-24(19)33)26-3-2-4-30(37-26)44-17-21-6-5-18(14-35)15-36-21/h2-6,9-11,13,15,22H,7-8,12,16-17H2,1H3,(H,40,41).

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

2-[[4-[6-[(5-cyano-2-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-methoxy-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 597.58 g/mol, XLogP of 5.31, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-[(5-cyano-2-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-methoxy-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 174246406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).