2-[(1S)-1-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-4-methoxy-2-pyridinyl]piperazin-1-yl]ethyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

C32H33FN6O5 — CID 175368118

About 2-[(1S)-1-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-4-methoxy-2-pyridinyl]piperazin-1-yl]ethyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

2-[(1S)-1-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-4-methoxy-2-pyridinyl]piperazin-1-yl]ethyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 175368118) has the molecular formula C32H33FN6O5 and a molecular weight of 600.65 g/mol. Its IUPAC name is 2-[(1S)-1-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-4-methoxy-2-pyridinyl]piperazin-1-yl]ethyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(1S)-1-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-4-methoxy-2-pyridinyl]piperazin-1-yl]ethyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• PubChem CID: 175368118
• Molecular Formula: C32H33FN6O5
• Molecular Weight: 600.65 g/mol
• Exact Mass: 600.25
• IUPAC Name: 2-[(1S)-1-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-4-methoxy-2-pyridinyl]piperazin-1-yl]ethyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• SMILES: COc1cc(OCc2ccc(C#N)cc2F)nc(N2CCN([C@@H](C)c3nc4ccc(C(=O)O)cc4n3CC3CCO3)CC2)c1
• InChI: InChI=1S/C32H33FN6O5/c1-20(31-35-27-6-5-22(32(40)41)14-28(27)39(31)18-24-7-12-43-24)37-8-10-38(11-9-37)29-15-25(42-2)16-30(36-29)44-19-23-4-3-21(17-34)13-26(23)33/h3-6,13-16,20,24H,7-12,18-19H2,1-2H3,(H,40,41)/t20-,24?/m0/s1
• InChIKey: WESPPBYZHNQTFW-QHELBMECSA-N
• XLogP: 4.40
• TPSA: 125.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.65
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[(1S)-1-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-4-methoxy-2-pyridinyl]piperazin-1-yl]ethyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (CID 175368118) is 2-[(1S)-1-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-4-methoxy-2-pyridinyl]piperazin-1-yl]ethyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

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

The canonical SMILES for 2-[(1S)-1-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-4-methoxy-2-pyridinyl]piperazin-1-yl]ethyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is COc1cc(OCc2ccc(C#N)cc2F)nc(N2CCN([C@@H](C)c3nc4ccc(C(=O)O)cc4n3CC3CCO3)CC2)c1.

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

The InChIKey is WESPPBYZHNQTFW-QHELBMECSA-N. The full InChI is InChI=1S/C32H33FN6O5/c1-20(31-35-27-6-5-22(32(40)41)14-28(27)39(31)18-24-7-12-43-24)37-8-10-38(11-9-37)29-15-25(42-2)16-30(36-29)44-19-23-4-3-21(17-34)13-26(23)33/h3-6,13-16,20,24H,7-12,18-19H2,1-2H3,(H,40,41)/t20-,24?/m0/s1.

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

2-[(1S)-1-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-4-methoxy-2-pyridinyl]piperazin-1-yl]ethyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 600.65 g/mol, XLogP of 4.40, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-4-methoxy-2-pyridinyl]piperazin-1-yl]ethyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 175368118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).