2-[[3-[[2-[(4-chloro-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C29H28ClFN4O5 — CID 166113977

About 2-[[3-[[2-[(4-chloro-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[3-[[2-[(4-chloro-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 166113977) has the molecular formula C29H28ClFN4O5 and a molecular weight of 567.02 g/mol. Its IUPAC name is 2-[[3-[[2-[(4-chloro-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[3-[[2-[(4-chloro-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 166113977
• Molecular Formula: C29H28ClFN4O5
• Molecular Weight: 567.02 g/mol
• Exact Mass: 566.17
• IUPAC Name: 2-[[3-[[2-[(4-chloro-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(CN3CCC(Oc4ccnc(COc5ccc(Cl)cc5F)c4)C3)n(C[C@@H]3CCO3)c2c1
• InChI: InChI=1S/C29H28ClFN4O5/c30-19-2-4-27(24(31)12-19)39-17-20-13-21(5-8-32-20)40-23-6-9-34(14-23)16-28-33-25-3-1-18(29(36)37)11-26(25)35(28)15-22-7-10-38-22/h1-5,8,11-13,22-23H,6-7,9-10,14-17H2,(H,36,37)/t22-,23?/m0/s1
• InChIKey: XUBFJMLSSZSBJD-NQCNTLBGSA-N
• XLogP: 4.94
• TPSA: 98.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.02
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[2-[(4-chloro-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[3-[[2-[(4-chloro-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 166113977) is 2-[[3-[[2-[(4-chloro-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[3-[[2-[(4-chloro-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[3-[[2-[(4-chloro-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(CN3CCC(Oc4ccnc(COc5ccc(Cl)cc5F)c4)C3)n(C[C@@H]3CCO3)c2c1.

What is the InChIKey of 2-[[3-[[2-[(4-chloro-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is XUBFJMLSSZSBJD-NQCNTLBGSA-N. The full InChI is InChI=1S/C29H28ClFN4O5/c30-19-2-4-27(24(31)12-19)39-17-20-13-21(5-8-32-20)40-23-6-9-34(14-23)16-28-33-25-3-1-18(29(36)37)11-26(25)35(28)15-22-7-10-38-22/h1-5,8,11-13,22-23H,6-7,9-10,14-17H2,(H,36,37)/t22-,23?/m0/s1.

What are the key properties of 2-[[3-[[2-[(4-chloro-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

2-[[3-[[2-[(4-chloro-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 567.02 g/mol, XLogP of 4.94, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[[2-[(4-chloro-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 166113977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).