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

C30H28Cl2F2N6O3 — CID 56837582

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

N-(3-cyanophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide (PubChem CID 56837582) has the molecular formula C30H28Cl2F2N6O3 and a molecular weight of 629.50 g/mol. Its IUPAC name is N-(3-cyanophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(3-cyanophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
• PubChem CID: 56837582
• Molecular Formula: C30H28Cl2F2N6O3
• Molecular Weight: 629.50 g/mol
• Exact Mass: 628.16
• IUPAC Name: N-(3-cyanophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
• SMILES: Cn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc2cc(C(=O)Nc3cccc(C#N)c3)c(OCC(F)F)cc21
• InChI: InChI=1S/C30H28Cl2F2N6O3/c1-30(2,3)28(42)36-14-17-8-9-20(31)26(25(17)32)39-29-38-21-11-19(23(43-15-24(33)34)12-22(21)40(29)4)27(41)37-18-7-5-6-16(10-18)13-35/h5-12,24H,14-15H2,1-4H3,(H,36,42)(H,37,41)(H,38,39)
• InChIKey: QPHIIBXUWKZHKC-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 121.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.50
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-(3-cyanophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide (CID 56837582) is N-(3-cyanophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide.

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

The canonical SMILES for N-(3-cyanophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide is Cn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc2cc(C(=O)Nc3cccc(C#N)c3)c(OCC(F)F)cc21.

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

The InChIKey is QPHIIBXUWKZHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28Cl2F2N6O3/c1-30(2,3)28(42)36-14-17-8-9-20(31)26(25(17)32)39-29-38-21-11-19(23(43-15-24(33)34)12-22(21)40(29)4)27(41)37-18-7-5-6-16(10-18)13-35/h5-12,24H,14-15H2,1-4H3,(H,36,42)(H,37,41)(H,38,39).

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

N-(3-cyanophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide has a molecular weight of 629.50 g/mol, XLogP of 7.05, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-cyanophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 56837582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).