2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-N-(3,4-difluorophenyl)-1-methylbenzimidazole-5-carboxamide

C29H27Cl2F4N5O3 — CID 56839334

About 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-N-(3,4-difluorophenyl)-1-methylbenzimidazole-5-carboxamide

2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-N-(3,4-difluorophenyl)-1-methylbenzimidazole-5-carboxamide (PubChem CID 56839334) has the molecular formula C29H27Cl2F4N5O3 and a molecular weight of 640.47 g/mol. Its IUPAC name is 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-N-(3,4-difluorophenyl)-1-methylbenzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-N-(3,4-difluorophenyl)-1-methylbenzimidazole-5-carboxamide
• PubChem CID: 56839334
• Molecular Formula: C29H27Cl2F4N5O3
• Molecular Weight: 640.47 g/mol
• Exact Mass: 639.14
• IUPAC Name: 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-N-(3,4-difluorophenyl)-1-methylbenzimidazole-5-carboxamide
• SMILES: Cn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc2cc(C(=O)Nc3ccc(F)c(F)c3)c(OCC(F)F)cc21
• InChI: InChI=1S/C29H27Cl2F4N5O3/c1-29(2,3)27(42)36-12-14-5-7-17(30)25(24(14)31)39-28-38-20-10-16(22(43-13-23(34)35)11-21(20)40(28)4)26(41)37-15-6-8-18(32)19(33)9-15/h5-11,23H,12-13H2,1-4H3,(H,36,42)(H,37,41)(H,38,39)
• InChIKey: JERCJAGAXGZEOX-UHFFFAOYSA-N
• XLogP: 7.46
• TPSA: 97.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.47
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-N-(3,4-difluorophenyl)-1-methylbenzimidazole-5-carboxamide?

The IUPAC name of 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-N-(3,4-difluorophenyl)-1-methylbenzimidazole-5-carboxamide (CID 56839334) is 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-N-(3,4-difluorophenyl)-1-methylbenzimidazole-5-carboxamide.

What is the SMILES notation for 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-N-(3,4-difluorophenyl)-1-methylbenzimidazole-5-carboxamide?

The canonical SMILES for 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-N-(3,4-difluorophenyl)-1-methylbenzimidazole-5-carboxamide is Cn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc2cc(C(=O)Nc3ccc(F)c(F)c3)c(OCC(F)F)cc21.

What is the InChIKey of 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-N-(3,4-difluorophenyl)-1-methylbenzimidazole-5-carboxamide?

The InChIKey is JERCJAGAXGZEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27Cl2F4N5O3/c1-29(2,3)27(42)36-12-14-5-7-17(30)25(24(14)31)39-28-38-20-10-16(22(43-13-23(34)35)11-21(20)40(28)4)26(41)37-15-6-8-18(32)19(33)9-15/h5-11,23H,12-13H2,1-4H3,(H,36,42)(H,37,41)(H,38,39).

What are the key properties of 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-N-(3,4-difluorophenyl)-1-methylbenzimidazole-5-carboxamide?

2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-N-(3,4-difluorophenyl)-1-methylbenzimidazole-5-carboxamide has a molecular weight of 640.47 g/mol, XLogP of 7.46, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-N-(3,4-difluorophenyl)-1-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 56839334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).