2-[[(2S)-4-[6-[(4-fluoro-2-methoxyphenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C32H36FN5O6 — CID 176656106

About 2-[[(2S)-4-[6-[(4-fluoro-2-methoxyphenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[(2S)-4-[6-[(4-fluoro-2-methoxyphenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 176656106) has the molecular formula C32H36FN5O6 and a molecular weight of 605.67 g/mol. Its IUPAC name is 2-[[(2S)-4-[6-[(4-fluoro-2-methoxyphenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-4-[6-[(4-fluoro-2-methoxyphenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 176656106
• Molecular Formula: C32H36FN5O6
• Molecular Weight: 605.67 g/mol
• Exact Mass: 605.26
• IUPAC Name: 2-[[(2S)-4-[6-[(4-fluoro-2-methoxyphenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: COc1cc(F)ccc1COc1cccc(N2CCN(Cc3nc4c(OC)cc(C(=O)O)cc4n3C[C@@H]3CCO3)[C@@H](C)C2)n1
• InChI: InChI=1S/C32H36FN5O6/c1-20-16-37(28-5-4-6-30(34-28)44-19-21-7-8-23(33)15-26(21)41-2)11-10-36(20)18-29-35-31-25(38(29)17-24-9-12-43-24)13-22(32(39)40)14-27(31)42-3/h4-8,13-15,20,24H,9-12,16-19H2,1-3H3,(H,39,40)/t20-,24-/m0/s1
• InChIKey: JCGCVDHWLXHOEA-RDPSFJRHSA-N
• XLogP: 4.36
• TPSA: 111.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.67
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-4-[6-[(4-fluoro-2-methoxyphenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[(2S)-4-[6-[(4-fluoro-2-methoxyphenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 176656106) is 2-[[(2S)-4-[6-[(4-fluoro-2-methoxyphenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[(2S)-4-[6-[(4-fluoro-2-methoxyphenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[(2S)-4-[6-[(4-fluoro-2-methoxyphenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is COc1cc(F)ccc1COc1cccc(N2CCN(Cc3nc4c(OC)cc(C(=O)O)cc4n3C[C@@H]3CCO3)[C@@H](C)C2)n1.

What is the InChIKey of 2-[[(2S)-4-[6-[(4-fluoro-2-methoxyphenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is JCGCVDHWLXHOEA-RDPSFJRHSA-N. The full InChI is InChI=1S/C32H36FN5O6/c1-20-16-37(28-5-4-6-30(34-28)44-19-21-7-8-23(33)15-26(21)41-2)11-10-36(20)18-29-35-31-25(38(29)17-24-9-12-43-24)13-22(32(39)40)14-27(31)42-3/h4-8,13-15,20,24H,9-12,16-19H2,1-3H3,(H,39,40)/t20-,24-/m0/s1.

What are the key properties of 2-[[(2S)-4-[6-[(4-fluoro-2-methoxyphenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

2-[[(2S)-4-[6-[(4-fluoro-2-methoxyphenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 605.67 g/mol, XLogP of 4.36, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-4-[6-[(4-fluoro-2-methoxyphenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 176656106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).