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

C31H35F2N7O — CID 143527196

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

6-[bis(2-methylpropyl)amino]-2-[2-(1,1-difluoroethyl)anilino]-N-(1H-indazol-6-yl)-3H-benzimidazole-5-carboxamide (PubChem CID 143527196) has the molecular formula C31H35F2N7O and a molecular weight of 559.67 g/mol. Its IUPAC name is 6-[bis(2-methylpropyl)amino]-2-[2-(1,1-difluoroethyl)anilino]-N-(1H-indazol-6-yl)-3H-benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 6-[bis(2-methylpropyl)amino]-2-[2-(1,1-difluoroethyl)anilino]-N-(1H-indazol-6-yl)-3H-benzimidazole-5-carboxamide
• PubChem CID: 143527196
• Molecular Formula: C31H35F2N7O
• Molecular Weight: 559.67 g/mol
• Exact Mass: 559.29
• IUPAC Name: 6-[bis(2-methylpropyl)amino]-2-[2-(1,1-difluoroethyl)anilino]-N-(1H-indazol-6-yl)-3H-benzimidazole-5-carboxamide
• SMILES: CC(C)CN(CC(C)C)c1cc2nc(Nc3ccccc3C(C)(F)F)[nH]c2cc1C(=O)Nc1ccc2cn[nH]c2c1
• InChI: InChI=1S/C31H35F2N7O/c1-18(2)16-40(17-19(3)4)28-14-27-26(37-30(38-27)36-24-9-7-6-8-23(24)31(5,32)33)13-22(28)29(41)35-21-11-10-20-15-34-39-25(20)12-21/h6-15,18-19H,16-17H2,1-5H3,(H,34,39)(H,35,41)(H2,36,37,38)
• InChIKey: GSKUUMFSGOHODV-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 101.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.67
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 6-[bis(2-methylpropyl)amino]-2-[2-(1,1-difluoroethyl)anilino]-N-(1H-indazol-6-yl)-3H-benzimidazole-5-carboxamide (CID 143527196) is 6-[bis(2-methylpropyl)amino]-2-[2-(1,1-difluoroethyl)anilino]-N-(1H-indazol-6-yl)-3H-benzimidazole-5-carboxamide.

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

The canonical SMILES for 6-[bis(2-methylpropyl)amino]-2-[2-(1,1-difluoroethyl)anilino]-N-(1H-indazol-6-yl)-3H-benzimidazole-5-carboxamide is CC(C)CN(CC(C)C)c1cc2nc(Nc3ccccc3C(C)(F)F)[nH]c2cc1C(=O)Nc1ccc2cn[nH]c2c1.

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

The InChIKey is GSKUUMFSGOHODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F2N7O/c1-18(2)16-40(17-19(3)4)28-14-27-26(37-30(38-27)36-24-9-7-6-8-23(24)31(5,32)33)13-22(28)29(41)35-21-11-10-20-15-34-39-25(20)12-21/h6-15,18-19H,16-17H2,1-5H3,(H,34,39)(H,35,41)(H2,36,37,38).

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

6-[bis(2-methylpropyl)amino]-2-[2-(1,1-difluoroethyl)anilino]-N-(1H-indazol-6-yl)-3H-benzimidazole-5-carboxamide has a molecular weight of 559.67 g/mol, XLogP of 7.67, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[bis(2-methylpropyl)amino]-2-[2-(1,1-difluoroethyl)anilino]-N-(1H-indazol-6-yl)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 143527196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).