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

C31H27ClFN5O6 — CID 175605212

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

2-[[4-[6-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]-2-pyridinyl]-2-oxopiperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 175605212) has the molecular formula C31H27ClFN5O6 and a molecular weight of 620.04 g/mol. Its IUPAC name is 2-[[4-[6-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]-2-pyridinyl]-2-oxopiperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]-2-pyridinyl]-2-oxopiperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• PubChem CID: 175605212
• Molecular Formula: C31H27ClFN5O6
• Molecular Weight: 620.04 g/mol
• Exact Mass: 619.16
• IUPAC Name: 2-[[4-[6-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]-2-pyridinyl]-2-oxopiperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(CN3CCN(c4cccc(OCc5ccc(Cl)c6cc(F)oc56)n4)CC3=O)n(CC3CCO3)c2c1
• InChI: InChI=1S/C31H27ClFN5O6/c32-22-6-4-19(30-21(22)13-25(33)44-30)17-43-28-3-1-2-26(35-28)36-9-10-37(29(39)16-36)15-27-34-23-7-5-18(31(40)41)12-24(23)38(27)14-20-8-11-42-20/h1-7,12-13,20H,8-11,14-17H2,(H,40,41)
• InChIKey: VJYLVHRHYQGRMT-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 123.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.04
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[[4-[6-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]-2-pyridinyl]-2-oxopiperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (CID 175605212) is 2-[[4-[6-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]-2-pyridinyl]-2-oxopiperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

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

The canonical SMILES for 2-[[4-[6-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]-2-pyridinyl]-2-oxopiperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(CN3CCN(c4cccc(OCc5ccc(Cl)c6cc(F)oc56)n4)CC3=O)n(CC3CCO3)c2c1.

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

The InChIKey is VJYLVHRHYQGRMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClFN5O6/c32-22-6-4-19(30-21(22)13-25(33)44-30)17-43-28-3-1-2-26(35-28)36-9-10-37(29(39)16-36)15-27-34-23-7-5-18(31(40)41)12-24(23)38(27)14-20-8-11-42-20/h1-7,12-13,20H,8-11,14-17H2,(H,40,41).

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

2-[[4-[6-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]-2-pyridinyl]-2-oxopiperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 620.04 g/mol, XLogP of 4.88, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]-2-pyridinyl]-2-oxopiperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 175605212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).