2-[[4-[2-[(2-chloro-4-cyano-1-benzofuran-7-yl)methoxy]-3-fluorophenyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C34H30ClFN4O5 — CID 170972934

About 2-[[4-[2-[(2-chloro-4-cyano-1-benzofuran-7-yl)methoxy]-3-fluorophenyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[4-[2-[(2-chloro-4-cyano-1-benzofuran-7-yl)methoxy]-3-fluorophenyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 170972934) has the molecular formula C34H30ClFN4O5 and a molecular weight of 629.09 g/mol. Its IUPAC name is 2-[[4-[2-[(2-chloro-4-cyano-1-benzofuran-7-yl)methoxy]-3-fluorophenyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[2-[(2-chloro-4-cyano-1-benzofuran-7-yl)methoxy]-3-fluorophenyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 170972934
• Molecular Formula: C34H30ClFN4O5
• Molecular Weight: 629.09 g/mol
• Exact Mass: 628.19
• IUPAC Name: 2-[[4-[2-[(2-chloro-4-cyano-1-benzofuran-7-yl)methoxy]-3-fluorophenyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: N#Cc1ccc(COc2c(F)cccc2C2CCN(Cc3nc4ccc(C(=O)O)cc4n3C[C@@H]3CCO3)CC2)c2oc(Cl)cc12
• InChI: InChI=1S/C34H30ClFN4O5/c35-30-15-26-22(16-37)4-5-23(32(26)45-30)19-44-33-25(2-1-3-27(33)36)20-8-11-39(12-9-20)18-31-38-28-7-6-21(34(41)42)14-29(28)40(31)17-24-10-13-43-24/h1-7,14-15,20,24H,8-13,17-19H2,(H,41,42)/t24-/m0/s1
• InChIKey: BZVLWZYTZMHNGH-DEOSSOPVSA-N
• XLogP: 6.89
• TPSA: 113.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.09
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[(2-chloro-4-cyano-1-benzofuran-7-yl)methoxy]-3-fluorophenyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[2-[(2-chloro-4-cyano-1-benzofuran-7-yl)methoxy]-3-fluorophenyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 170972934) is 2-[[4-[2-[(2-chloro-4-cyano-1-benzofuran-7-yl)methoxy]-3-fluorophenyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[2-[(2-chloro-4-cyano-1-benzofuran-7-yl)methoxy]-3-fluorophenyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[2-[(2-chloro-4-cyano-1-benzofuran-7-yl)methoxy]-3-fluorophenyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is N#Cc1ccc(COc2c(F)cccc2C2CCN(Cc3nc4ccc(C(=O)O)cc4n3C[C@@H]3CCO3)CC2)c2oc(Cl)cc12.

What is the InChIKey of 2-[[4-[2-[(2-chloro-4-cyano-1-benzofuran-7-yl)methoxy]-3-fluorophenyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is BZVLWZYTZMHNGH-DEOSSOPVSA-N. The full InChI is InChI=1S/C34H30ClFN4O5/c35-30-15-26-22(16-37)4-5-23(32(26)45-30)19-44-33-25(2-1-3-27(33)36)20-8-11-39(12-9-20)18-31-38-28-7-6-21(34(41)42)14-29(28)40(31)17-24-10-13-43-24/h1-7,14-15,20,24H,8-13,17-19H2,(H,41,42)/t24-/m0/s1.

What are the key properties of 2-[[4-[2-[(2-chloro-4-cyano-1-benzofuran-7-yl)methoxy]-3-fluorophenyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

2-[[4-[2-[(2-chloro-4-cyano-1-benzofuran-7-yl)methoxy]-3-fluorophenyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 629.09 g/mol, XLogP of 6.89, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-[(2-chloro-4-cyano-1-benzofuran-7-yl)methoxy]-3-fluorophenyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 170972934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).