2-[2-(1,1-difluoroethyl)anilino]-6-(3,5-dimethylpiperazin-1-yl)-N-(1H-indazol-6-yl)-3H-benzimidazole-5-carboxamide

C29H30F2N8O — CID 143527229

About 2-[2-(1,1-difluoroethyl)anilino]-6-(3,5-dimethylpiperazin-1-yl)-N-(1H-indazol-6-yl)-3H-benzimidazole-5-carboxamide

2-[2-(1,1-difluoroethyl)anilino]-6-(3,5-dimethylpiperazin-1-yl)-N-(1H-indazol-6-yl)-3H-benzimidazole-5-carboxamide (PubChem CID 143527229) has the molecular formula C29H30F2N8O and a molecular weight of 544.61 g/mol. Its IUPAC name is 2-[2-(1,1-difluoroethyl)anilino]-6-(3,5-dimethylpiperazin-1-yl)-N-(1H-indazol-6-yl)-3H-benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[2-(1,1-difluoroethyl)anilino]-6-(3,5-dimethylpiperazin-1-yl)-N-(1H-indazol-6-yl)-3H-benzimidazole-5-carboxamide
• PubChem CID: 143527229
• Molecular Formula: C29H30F2N8O
• Molecular Weight: 544.61 g/mol
• Exact Mass: 544.25
• IUPAC Name: 2-[2-(1,1-difluoroethyl)anilino]-6-(3,5-dimethylpiperazin-1-yl)-N-(1H-indazol-6-yl)-3H-benzimidazole-5-carboxamide
• SMILES: CC1CN(c2cc3nc(Nc4ccccc4C(C)(F)F)[nH]c3cc2C(=O)Nc2ccc3cn[nH]c3c2)CC(C)N1
• InChI: InChI=1S/C29H30F2N8O/c1-16-14-39(15-17(2)33-16)26-12-25-24(36-28(37-25)35-22-7-5-4-6-21(22)29(3,30)31)11-20(26)27(40)34-19-9-8-18-13-32-38-23(18)10-19/h4-13,16-17,33H,14-15H2,1-3H3,(H,32,38)(H,34,40)(H2,35,36,37)
• InChIKey: GYWRBVKJDOLWHD-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 113.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.61
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,1-difluoroethyl)anilino]-6-(3,5-dimethylpiperazin-1-yl)-N-(1H-indazol-6-yl)-3H-benzimidazole-5-carboxamide?

The IUPAC name of 2-[2-(1,1-difluoroethyl)anilino]-6-(3,5-dimethylpiperazin-1-yl)-N-(1H-indazol-6-yl)-3H-benzimidazole-5-carboxamide (CID 143527229) is 2-[2-(1,1-difluoroethyl)anilino]-6-(3,5-dimethylpiperazin-1-yl)-N-(1H-indazol-6-yl)-3H-benzimidazole-5-carboxamide.

What is the SMILES notation for 2-[2-(1,1-difluoroethyl)anilino]-6-(3,5-dimethylpiperazin-1-yl)-N-(1H-indazol-6-yl)-3H-benzimidazole-5-carboxamide?

The canonical SMILES for 2-[2-(1,1-difluoroethyl)anilino]-6-(3,5-dimethylpiperazin-1-yl)-N-(1H-indazol-6-yl)-3H-benzimidazole-5-carboxamide is CC1CN(c2cc3nc(Nc4ccccc4C(C)(F)F)[nH]c3cc2C(=O)Nc2ccc3cn[nH]c3c2)CC(C)N1.

What is the InChIKey of 2-[2-(1,1-difluoroethyl)anilino]-6-(3,5-dimethylpiperazin-1-yl)-N-(1H-indazol-6-yl)-3H-benzimidazole-5-carboxamide?

The InChIKey is GYWRBVKJDOLWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N8O/c1-16-14-39(15-17(2)33-16)26-12-25-24(36-28(37-25)35-22-7-5-4-6-21(22)29(3,30)31)11-20(26)27(40)34-19-9-8-18-13-32-38-23(18)10-19/h4-13,16-17,33H,14-15H2,1-3H3,(H,32,38)(H,34,40)(H2,35,36,37).

What are the key properties of 2-[2-(1,1-difluoroethyl)anilino]-6-(3,5-dimethylpiperazin-1-yl)-N-(1H-indazol-6-yl)-3H-benzimidazole-5-carboxamide?

2-[2-(1,1-difluoroethyl)anilino]-6-(3,5-dimethylpiperazin-1-yl)-N-(1H-indazol-6-yl)-3H-benzimidazole-5-carboxamide has a molecular weight of 544.61 g/mol, XLogP of 5.73, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(1,1-difluoroethyl)anilino]-6-(3,5-dimethylpiperazin-1-yl)-N-(1H-indazol-6-yl)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 143527229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).