2-[[(2S)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid

C29H30ClF2N5O4 — CID 134611174

About 2-[[(2S)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid

2-[[(2S)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid (PubChem CID 134611174) has the molecular formula C29H30ClF2N5O4 and a molecular weight of 586.04 g/mol. Its IUPAC name is 2-[[(2S)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
• PubChem CID: 134611174
• Molecular Formula: C29H30ClF2N5O4
• Molecular Weight: 586.04 g/mol
• Exact Mass: 585.20
• IUPAC Name: 2-[[(2S)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
• SMILES: COCCn1c(CN2CCN(c3ccc(F)c(OCc4ccc(Cl)cc4F)n3)C[C@@H]2C)nc2ccc(C(=O)O)cc21
• InChI: InChI=1S/C29H30ClF2N5O4/c1-18-15-36(26-8-6-22(31)28(34-26)41-17-20-3-5-21(30)14-23(20)32)10-9-35(18)16-27-33-24-7-4-19(29(38)39)13-25(24)37(27)11-12-40-2/h3-8,13-14,18H,9-12,15-17H2,1-2H3,(H,38,39)/t18-/m0/s1
• InChIKey: GGNJOIUGWVJWGJ-SFHVURJKSA-N
• XLogP: 5.00
• TPSA: 92.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.04
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[[(2S)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid (CID 134611174) is 2-[[(2S)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid.

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

The canonical SMILES for 2-[[(2S)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid is COCCn1c(CN2CCN(c3ccc(F)c(OCc4ccc(Cl)cc4F)n3)C[C@@H]2C)nc2ccc(C(=O)O)cc21.

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

The InChIKey is GGNJOIUGWVJWGJ-SFHVURJKSA-N. The full InChI is InChI=1S/C29H30ClF2N5O4/c1-18-15-36(26-8-6-22(31)28(34-26)41-17-20-3-5-21(30)14-23(20)32)10-9-35(18)16-27-33-24-7-4-19(29(38)39)13-25(24)37(27)11-12-40-2/h3-8,13-14,18H,9-12,15-17H2,1-2H3,(H,38,39)/t18-/m0/s1.

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

2-[[(2S)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid has a molecular weight of 586.04 g/mol, XLogP of 5.00, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 134611174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).