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

C32H24ClFN4O5 — CID 177129242

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

2-[[5-[6-[(4-chloro-1-benzofuran-7-yl)methoxy]-2-pyridinyl]-3-fluoro-2-pyridinyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 177129242) has the molecular formula C32H24ClFN4O5 and a molecular weight of 599.02 g/mol. Its IUPAC name is 2-[[5-[6-[(4-chloro-1-benzofuran-7-yl)methoxy]-2-pyridinyl]-3-fluoro-2-pyridinyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[5-[6-[(4-chloro-1-benzofuran-7-yl)methoxy]-2-pyridinyl]-3-fluoro-2-pyridinyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 177129242
• Molecular Formula: C32H24ClFN4O5
• Molecular Weight: 599.02 g/mol
• Exact Mass: 598.14
• IUPAC Name: 2-[[5-[6-[(4-chloro-1-benzofuran-7-yl)methoxy]-2-pyridinyl]-3-fluoro-2-pyridinyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(Cc3ncc(-c4cccc(OCc5ccc(Cl)c6ccoc56)n4)cc3F)n(C[C@@H]3CCO3)c2c1
• InChI: InChI=1S/C32H24ClFN4O5/c33-23-6-4-19(31-22(23)9-11-42-31)17-43-30-3-1-2-25(37-30)20-12-24(34)27(35-15-20)14-29-36-26-7-5-18(32(39)40)13-28(26)38(29)16-21-8-10-41-21/h1-7,9,11-13,15,21H,8,10,14,16-17H2,(H,39,40)/t21-/m0/s1
• InChIKey: RKLWAPCDHYHJJC-NRFANRHFSA-N
• XLogP: 6.69
• TPSA: 112.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.02
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[[5-[6-[(4-chloro-1-benzofuran-7-yl)methoxy]-2-pyridinyl]-3-fluoro-2-pyridinyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 177129242) is 2-[[5-[6-[(4-chloro-1-benzofuran-7-yl)methoxy]-2-pyridinyl]-3-fluoro-2-pyridinyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

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

The canonical SMILES for 2-[[5-[6-[(4-chloro-1-benzofuran-7-yl)methoxy]-2-pyridinyl]-3-fluoro-2-pyridinyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(Cc3ncc(-c4cccc(OCc5ccc(Cl)c6ccoc56)n4)cc3F)n(C[C@@H]3CCO3)c2c1.

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

The InChIKey is RKLWAPCDHYHJJC-NRFANRHFSA-N. The full InChI is InChI=1S/C32H24ClFN4O5/c33-23-6-4-19(31-22(23)9-11-42-31)17-43-30-3-1-2-25(37-30)20-12-24(34)27(35-15-20)14-29-36-26-7-5-18(32(39)40)13-28(26)38(29)16-21-8-10-41-21/h1-7,9,11-13,15,21H,8,10,14,16-17H2,(H,39,40)/t21-/m0/s1.

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

2-[[5-[6-[(4-chloro-1-benzofuran-7-yl)methoxy]-2-pyridinyl]-3-fluoro-2-pyridinyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 599.02 g/mol, XLogP of 6.69, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[6-[(4-chloro-1-benzofuran-7-yl)methoxy]-2-pyridinyl]-3-fluoro-2-pyridinyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 177129242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).