N-[[5-[5-[4-[2-[1-[2-(2,2-difluorobutoxy)propanoylamino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]pyrazin-2-yl]-1H-imidazol-2-yl]methyl]-5,5-difluorooxane-2-carboxamide

C35H42F4N8O4 — CID 134421230

About N-[[5-[5-[4-[2-[1-[2-(2,2-difluorobutoxy)propanoylamino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]pyrazin-2-yl]-1H-imidazol-2-yl]methyl]-5,5-difluorooxane-2-carboxamide

N-[[5-[5-[4-[2-[1-[2-(2,2-difluorobutoxy)propanoylamino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]pyrazin-2-yl]-1H-imidazol-2-yl]methyl]-5,5-difluorooxane-2-carboxamide (PubChem CID 134421230) has the molecular formula C35H42F4N8O4 and a molecular weight of 714.77 g/mol. Its IUPAC name is N-[[5-[5-[4-[2-[1-[2-(2,2-difluorobutoxy)propanoylamino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]pyrazin-2-yl]-1H-imidazol-2-yl]methyl]-5,5-difluorooxane-2-carboxamide.

Molecular Properties

• Compound Name: N-[[5-[5-[4-[2-[1-[2-(2,2-difluorobutoxy)propanoylamino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]pyrazin-2-yl]-1H-imidazol-2-yl]methyl]-5,5-difluorooxane-2-carboxamide
• PubChem CID: 134421230
• Molecular Formula: C35H42F4N8O4
• Molecular Weight: 714.77 g/mol
• Exact Mass: 714.33
• IUPAC Name: N-[[5-[5-[4-[2-[1-[2-(2,2-difluorobutoxy)propanoylamino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]pyrazin-2-yl]-1H-imidazol-2-yl]methyl]-5,5-difluorooxane-2-carboxamide
• SMILES: CCC(F)(F)COC(C)C(=O)NC(c1ncc(-c2ccc(-c3cnc(-c4cnc(CNC(=O)C5CCC(F)(F)CO5)[nH]4)cn3)cc2)[nH]1)C(C)(C)C
• InChI: InChI=1S/C35H42F4N8O4/c1-6-34(36,37)18-50-20(2)31(48)47-29(33(3,4)5)30-43-14-24(46-30)22-9-7-21(8-10-22)23-13-41-25(15-40-23)26-16-42-28(45-26)17-44-32(49)27-11-12-35(38,39)19-51-27/h7-10,13-16,20,27,29H,6,11-12,17-19H2,1-5H3,(H,42,45)(H,43,46)(H,44,49)(H,47,48)
• InChIKey: WZKRIJLWDOKDTJ-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 159.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.77
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[5-[5-[4-[2-[1-[2-(2,2-difluorobutoxy)propanoylamino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]pyrazin-2-yl]-1H-imidazol-2-yl]methyl]-5,5-difluorooxane-2-carboxamide?

The IUPAC name of N-[[5-[5-[4-[2-[1-[2-(2,2-difluorobutoxy)propanoylamino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]pyrazin-2-yl]-1H-imidazol-2-yl]methyl]-5,5-difluorooxane-2-carboxamide (CID 134421230) is N-[[5-[5-[4-[2-[1-[2-(2,2-difluorobutoxy)propanoylamino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]pyrazin-2-yl]-1H-imidazol-2-yl]methyl]-5,5-difluorooxane-2-carboxamide.

What is the SMILES notation for N-[[5-[5-[4-[2-[1-[2-(2,2-difluorobutoxy)propanoylamino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]pyrazin-2-yl]-1H-imidazol-2-yl]methyl]-5,5-difluorooxane-2-carboxamide?

The canonical SMILES for N-[[5-[5-[4-[2-[1-[2-(2,2-difluorobutoxy)propanoylamino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]pyrazin-2-yl]-1H-imidazol-2-yl]methyl]-5,5-difluorooxane-2-carboxamide is CCC(F)(F)COC(C)C(=O)NC(c1ncc(-c2ccc(-c3cnc(-c4cnc(CNC(=O)C5CCC(F)(F)CO5)[nH]4)cn3)cc2)[nH]1)C(C)(C)C.

What is the InChIKey of N-[[5-[5-[4-[2-[1-[2-(2,2-difluorobutoxy)propanoylamino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]pyrazin-2-yl]-1H-imidazol-2-yl]methyl]-5,5-difluorooxane-2-carboxamide?

The InChIKey is WZKRIJLWDOKDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42F4N8O4/c1-6-34(36,37)18-50-20(2)31(48)47-29(33(3,4)5)30-43-14-24(46-30)22-9-7-21(8-10-22)23-13-41-25(15-40-23)26-16-42-28(45-26)17-44-32(49)27-11-12-35(38,39)19-51-27/h7-10,13-16,20,27,29H,6,11-12,17-19H2,1-5H3,(H,42,45)(H,43,46)(H,44,49)(H,47,48).

What are the key properties of N-[[5-[5-[4-[2-[1-[2-(2,2-difluorobutoxy)propanoylamino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]pyrazin-2-yl]-1H-imidazol-2-yl]methyl]-5,5-difluorooxane-2-carboxamide?

N-[[5-[5-[4-[2-[1-[2-(2,2-difluorobutoxy)propanoylamino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]pyrazin-2-yl]-1H-imidazol-2-yl]methyl]-5,5-difluorooxane-2-carboxamide has a molecular weight of 714.77 g/mol, XLogP of 6.01, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[5-[4-[2-[1-[2-(2,2-difluorobutoxy)propanoylamino]-2,2-dimethylpropyl]-1H-imidazol-5-yl]phenyl]pyrazin-2-yl]-1H-imidazol-2-yl]methyl]-5,5-difluorooxane-2-carboxamide is sourced from PubChem (CID 134421230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).