6-(2,2-difluoroethoxy)-2-[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluoroanilino]-N-(3-fluorophenyl)-1-methylbenzimidazole-5-carboxamide

C29H28F5N5O3 — CID 56839530

About 6-(2,2-difluoroethoxy)-2-[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluoroanilino]-N-(3-fluorophenyl)-1-methylbenzimidazole-5-carboxamide

6-(2,2-difluoroethoxy)-2-[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluoroanilino]-N-(3-fluorophenyl)-1-methylbenzimidazole-5-carboxamide (PubChem CID 56839530) has the molecular formula C29H28F5N5O3 and a molecular weight of 589.57 g/mol. Its IUPAC name is 6-(2,2-difluoroethoxy)-2-[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluoroanilino]-N-(3-fluorophenyl)-1-methylbenzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 6-(2,2-difluoroethoxy)-2-[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluoroanilino]-N-(3-fluorophenyl)-1-methylbenzimidazole-5-carboxamide
• PubChem CID: 56839530
• Molecular Formula: C29H28F5N5O3
• Molecular Weight: 589.57 g/mol
• Exact Mass: 589.21
• IUPAC Name: 6-(2,2-difluoroethoxy)-2-[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluoroanilino]-N-(3-fluorophenyl)-1-methylbenzimidazole-5-carboxamide
• SMILES: Cn1c(Nc2c(F)ccc(CNC(=O)C(C)(C)C)c2F)nc2cc(C(=O)Nc3cccc(F)c3)c(OCC(F)F)cc21
• InChI: InChI=1S/C29H28F5N5O3/c1-29(2,3)27(41)35-13-15-8-9-19(31)25(24(15)34)38-28-37-20-11-18(26(40)36-17-7-5-6-16(30)10-17)22(42-14-23(32)33)12-21(20)39(28)4/h5-12,23H,13-14H2,1-4H3,(H,35,41)(H,36,40)(H,37,38)
• InChIKey: VEIRQGUTJIPULA-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 97.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.57
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-(2,2-difluoroethoxy)-2-[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluoroanilino]-N-(3-fluorophenyl)-1-methylbenzimidazole-5-carboxamide?

The IUPAC name of 6-(2,2-difluoroethoxy)-2-[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluoroanilino]-N-(3-fluorophenyl)-1-methylbenzimidazole-5-carboxamide (CID 56839530) is 6-(2,2-difluoroethoxy)-2-[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluoroanilino]-N-(3-fluorophenyl)-1-methylbenzimidazole-5-carboxamide.

What is the SMILES notation for 6-(2,2-difluoroethoxy)-2-[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluoroanilino]-N-(3-fluorophenyl)-1-methylbenzimidazole-5-carboxamide?

The canonical SMILES for 6-(2,2-difluoroethoxy)-2-[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluoroanilino]-N-(3-fluorophenyl)-1-methylbenzimidazole-5-carboxamide is Cn1c(Nc2c(F)ccc(CNC(=O)C(C)(C)C)c2F)nc2cc(C(=O)Nc3cccc(F)c3)c(OCC(F)F)cc21.

What is the InChIKey of 6-(2,2-difluoroethoxy)-2-[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluoroanilino]-N-(3-fluorophenyl)-1-methylbenzimidazole-5-carboxamide?

The InChIKey is VEIRQGUTJIPULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F5N5O3/c1-29(2,3)27(41)35-13-15-8-9-19(31)25(24(15)34)38-28-37-20-11-18(26(40)36-17-7-5-6-16(30)10-17)22(42-14-23(32)33)12-21(20)39(28)4/h5-12,23H,13-14H2,1-4H3,(H,35,41)(H,36,40)(H,37,38).

What are the key properties of 6-(2,2-difluoroethoxy)-2-[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluoroanilino]-N-(3-fluorophenyl)-1-methylbenzimidazole-5-carboxamide?

6-(2,2-difluoroethoxy)-2-[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluoroanilino]-N-(3-fluorophenyl)-1-methylbenzimidazole-5-carboxamide has a molecular weight of 589.57 g/mol, XLogP of 6.29, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,2-difluoroethoxy)-2-[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluoroanilino]-N-(3-fluorophenyl)-1-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 56839530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).