2-[[4-[6-[[4-[[3-[[ethyl(methyl)amino]methoxy]-3-methylbutanoyl]amino]-2-fluorophenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid

C36H45FN6O5 — CID 178135771

About 2-[[4-[6-[[4-[[3-[[ethyl(methyl)amino]methoxy]-3-methylbutanoyl]amino]-2-fluorophenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid

2-[[4-[6-[[4-[[3-[[ethyl(methyl)amino]methoxy]-3-methylbutanoyl]amino]-2-fluorophenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid (PubChem CID 178135771) has the molecular formula C36H45FN6O5 and a molecular weight of 660.79 g/mol. Its IUPAC name is 2-[[4-[6-[[4-[[3-[[ethyl(methyl)amino]methoxy]-3-methylbutanoyl]amino]-2-fluorophenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-[[4-[[3-[[ethyl(methyl)amino]methoxy]-3-methylbutanoyl]amino]-2-fluorophenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid
• PubChem CID: 178135771
• Molecular Formula: C36H45FN6O5
• Molecular Weight: 660.79 g/mol
• Exact Mass: 660.34
• IUPAC Name: 2-[[4-[6-[[4-[[3-[[ethyl(methyl)amino]methoxy]-3-methylbutanoyl]amino]-2-fluorophenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid
• SMILES: CCN(C)COC(C)(C)CC(=O)Nc1ccc(COc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4C)CC3)n2)c(F)c1
• InChI: InChI=1S/C36H45FN6O5/c1-6-41(4)23-48-36(2,3)20-33(44)38-27-12-10-26(28(37)19-27)22-47-34-9-7-8-29(40-34)24-14-16-43(17-15-24)21-32-39-30-13-11-25(35(45)46)18-31(30)42(32)5/h7-13,18-19,24H,6,14-17,20-23H2,1-5H3,(H,38,44)(H,45,46)
• InChIKey: YIOPJMBOCHATMY-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 122.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.79
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[[4-[[3-[[ethyl(methyl)amino]methoxy]-3-methylbutanoyl]amino]-2-fluorophenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[6-[[4-[[3-[[ethyl(methyl)amino]methoxy]-3-methylbutanoyl]amino]-2-fluorophenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid (CID 178135771) is 2-[[4-[6-[[4-[[3-[[ethyl(methyl)amino]methoxy]-3-methylbutanoyl]amino]-2-fluorophenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[6-[[4-[[3-[[ethyl(methyl)amino]methoxy]-3-methylbutanoyl]amino]-2-fluorophenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[6-[[4-[[3-[[ethyl(methyl)amino]methoxy]-3-methylbutanoyl]amino]-2-fluorophenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid is CCN(C)COC(C)(C)CC(=O)Nc1ccc(COc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4C)CC3)n2)c(F)c1.

What is the InChIKey of 2-[[4-[6-[[4-[[3-[[ethyl(methyl)amino]methoxy]-3-methylbutanoyl]amino]-2-fluorophenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid?

The InChIKey is YIOPJMBOCHATMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45FN6O5/c1-6-41(4)23-48-36(2,3)20-33(44)38-27-12-10-26(28(37)19-27)22-47-34-9-7-8-29(40-34)24-14-16-43(17-15-24)21-32-39-30-13-11-25(35(45)46)18-31(30)42(32)5/h7-13,18-19,24H,6,14-17,20-23H2,1-5H3,(H,38,44)(H,45,46).

What are the key properties of 2-[[4-[6-[[4-[[3-[[ethyl(methyl)amino]methoxy]-3-methylbutanoyl]amino]-2-fluorophenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid?

2-[[4-[6-[[4-[[3-[[ethyl(methyl)amino]methoxy]-3-methylbutanoyl]amino]-2-fluorophenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid has a molecular weight of 660.79 g/mol, XLogP of 5.80, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-[[4-[[3-[[ethyl(methyl)amino]methoxy]-3-methylbutanoyl]amino]-2-fluorophenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 178135771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).