2-[[(3R)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-(hydroxymethyl)piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid

C29H31ClFN5O5 — CID 139208502

About 2-[[(3R)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-(hydroxymethyl)piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid

2-[[(3R)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-(hydroxymethyl)piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid (PubChem CID 139208502) has the molecular formula C29H31ClFN5O5 and a molecular weight of 584.05 g/mol. Its IUPAC name is 2-[[(3R)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-(hydroxymethyl)piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[(3R)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-(hydroxymethyl)piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
• PubChem CID: 139208502
• Molecular Formula: C29H31ClFN5O5
• Molecular Weight: 584.05 g/mol
• Exact Mass: 583.20
• IUPAC Name: 2-[[(3R)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-(hydroxymethyl)piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
• SMILES: COCCn1c(CN2CCN(c3cccc(OCc4ccc(Cl)cc4F)n3)[C@@H](CO)C2)nc2ccc(C(=O)O)cc21
• InChI: InChI=1S/C29H31ClFN5O5/c1-40-12-11-36-25-13-19(29(38)39)6-8-24(25)32-27(36)16-34-9-10-35(22(15-34)17-37)26-3-2-4-28(33-26)41-18-20-5-7-21(30)14-23(20)31/h2-8,13-14,22,37H,9-12,15-18H2,1H3,(H,38,39)/t22-/m1/s1
• InChIKey: HYFPLHLYAZTRSX-JOCHJYFZSA-N
• XLogP: 3.83
• TPSA: 113.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.05
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-(hydroxymethyl)piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[(3R)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-(hydroxymethyl)piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid (CID 139208502) is 2-[[(3R)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-(hydroxymethyl)piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[(3R)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-(hydroxymethyl)piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[(3R)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-(hydroxymethyl)piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid is COCCn1c(CN2CCN(c3cccc(OCc4ccc(Cl)cc4F)n3)[C@@H](CO)C2)nc2ccc(C(=O)O)cc21.

What is the InChIKey of 2-[[(3R)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-(hydroxymethyl)piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?

The InChIKey is HYFPLHLYAZTRSX-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H31ClFN5O5/c1-40-12-11-36-25-13-19(29(38)39)6-8-24(25)32-27(36)16-34-9-10-35(22(15-34)17-37)26-3-2-4-28(33-26)41-18-20-5-7-21(30)14-23(20)31/h2-8,13-14,22,37H,9-12,15-18H2,1H3,(H,38,39)/t22-/m1/s1.

What are the key properties of 2-[[(3R)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-(hydroxymethyl)piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?

2-[[(3R)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-(hydroxymethyl)piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid has a molecular weight of 584.05 g/mol, XLogP of 3.83, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3R)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-(hydroxymethyl)piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 139208502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).