2-[[4-[6-[(5-carbamoyl-1-methylpyrazol-3-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

C30H26F2N6O5 — CID 175524410

About 2-[[4-[6-[(5-carbamoyl-1-methylpyrazol-3-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

2-[[4-[6-[(5-carbamoyl-1-methylpyrazol-3-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 175524410) has the molecular formula C30H26F2N6O5 and a molecular weight of 588.57 g/mol. Its IUPAC name is 2-[[4-[6-[(5-carbamoyl-1-methylpyrazol-3-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-[(5-carbamoyl-1-methylpyrazol-3-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• PubChem CID: 175524410
• Molecular Formula: C30H26F2N6O5
• Molecular Weight: 588.57 g/mol
• Exact Mass: 588.19
• IUPAC Name: 2-[[4-[6-[(5-carbamoyl-1-methylpyrazol-3-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• SMILES: Cn1nc(COc2cccc(-c3cc(F)c(Cc4nc5ccc(C(=O)O)cc5n4CC4CCO4)cc3F)n2)cc1C(N)=O
• InChI: InChI=1S/C30H26F2N6O5/c1-37-26(29(33)39)12-18(36-37)15-43-28-4-2-3-23(35-28)20-13-21(31)17(9-22(20)32)11-27-34-24-6-5-16(30(40)41)10-25(24)38(27)14-19-7-8-42-19/h2-6,9-10,12-13,19H,7-8,11,14-15H2,1H3,(H2,33,39)(H,40,41)
• InChIKey: LSZJNJLYXINCBJ-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 147.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.57
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(5-carbamoyl-1-methylpyrazol-3-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[6-[(5-carbamoyl-1-methylpyrazol-3-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (CID 175524410) is 2-[[4-[6-[(5-carbamoyl-1-methylpyrazol-3-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[6-[(5-carbamoyl-1-methylpyrazol-3-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[6-[(5-carbamoyl-1-methylpyrazol-3-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is Cn1nc(COc2cccc(-c3cc(F)c(Cc4nc5ccc(C(=O)O)cc5n4CC4CCO4)cc3F)n2)cc1C(N)=O.

What is the InChIKey of 2-[[4-[6-[(5-carbamoyl-1-methylpyrazol-3-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The InChIKey is LSZJNJLYXINCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F2N6O5/c1-37-26(29(33)39)12-18(36-37)15-43-28-4-2-3-23(35-28)20-13-21(31)17(9-22(20)32)11-27-34-24-6-5-16(30(40)41)10-25(24)38(27)14-19-7-8-42-19/h2-6,9-10,12-13,19H,7-8,11,14-15H2,1H3,(H2,33,39)(H,40,41).

What are the key properties of 2-[[4-[6-[(5-carbamoyl-1-methylpyrazol-3-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

2-[[4-[6-[(5-carbamoyl-1-methylpyrazol-3-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 588.57 g/mol, XLogP of 3.87, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-[(5-carbamoyl-1-methylpyrazol-3-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 175524410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).