tert-butyl (4R)-5-amino-4-[7-[[4-[[4-[4-cyano-2-(difluoromethoxy)phenyl]piperazin-1-yl]methyl]-2-fluorophenyl]methoxy]-3-oxo-1,2-dihydroinden-2-yl]-5-oxopentanoate

C38H41F3N4O6 — CID 166678767

About tert-butyl (4R)-5-amino-4-[7-[[4-[[4-[4-cyano-2-(difluoromethoxy)phenyl]piperazin-1-yl]methyl]-2-fluorophenyl]methoxy]-3-oxo-1,2-dihydroinden-2-yl]-5-oxopentanoate

tert-butyl (4R)-5-amino-4-[7-[[4-[[4-[4-cyano-2-(difluoromethoxy)phenyl]piperazin-1-yl]methyl]-2-fluorophenyl]methoxy]-3-oxo-1,2-dihydroinden-2-yl]-5-oxopentanoate (PubChem CID 166678767) has the molecular formula C38H41F3N4O6 and a molecular weight of 706.76 g/mol. Its IUPAC name is tert-butyl (4R)-5-amino-4-[7-[[4-[[4-[4-cyano-2-(difluoromethoxy)phenyl]piperazin-1-yl]methyl]-2-fluorophenyl]methoxy]-3-oxo-1,2-dihydroinden-2-yl]-5-oxopentanoate.

Molecular Properties

• Compound Name: tert-butyl (4R)-5-amino-4-[7-[[4-[[4-[4-cyano-2-(difluoromethoxy)phenyl]piperazin-1-yl]methyl]-2-fluorophenyl]methoxy]-3-oxo-1,2-dihydroinden-2-yl]-5-oxopentanoate
• PubChem CID: 166678767
• Molecular Formula: C38H41F3N4O6
• Molecular Weight: 706.76 g/mol
• Exact Mass: 706.30
• IUPAC Name: tert-butyl (4R)-5-amino-4-[7-[[4-[[4-[4-cyano-2-(difluoromethoxy)phenyl]piperazin-1-yl]methyl]-2-fluorophenyl]methoxy]-3-oxo-1,2-dihydroinden-2-yl]-5-oxopentanoate
• SMILES: CC(C)(C)OC(=O)CCC(C(N)=O)C1Cc2c(OCc3ccc(CN4CCN(c5ccc(C#N)cc5OC(F)F)CC4)cc3F)cccc2C1=O
• InChI: InChI=1S/C38H41F3N4O6/c1-38(2,3)51-34(46)12-10-27(36(43)48)29-19-28-26(35(29)47)5-4-6-32(28)49-22-25-9-7-24(17-30(25)39)21-44-13-15-45(16-14-44)31-11-8-23(20-42)18-33(31)50-37(40)41/h4-9,11,17-18,27,29,37H,10,12-16,19,21-22H2,1-3H3,(H2,43,48)
• InChIKey: JMYYVQQPOZVOFZ-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 135.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.76
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-5-amino-4-[7-[[4-[[4-[4-cyano-2-(difluoromethoxy)phenyl]piperazin-1-yl]methyl]-2-fluorophenyl]methoxy]-3-oxo-1,2-dihydroinden-2-yl]-5-oxopentanoate?

The IUPAC name of tert-butyl (4R)-5-amino-4-[7-[[4-[[4-[4-cyano-2-(difluoromethoxy)phenyl]piperazin-1-yl]methyl]-2-fluorophenyl]methoxy]-3-oxo-1,2-dihydroinden-2-yl]-5-oxopentanoate (CID 166678767) is tert-butyl (4R)-5-amino-4-[7-[[4-[[4-[4-cyano-2-(difluoromethoxy)phenyl]piperazin-1-yl]methyl]-2-fluorophenyl]methoxy]-3-oxo-1,2-dihydroinden-2-yl]-5-oxopentanoate.

What is the SMILES notation for tert-butyl (4R)-5-amino-4-[7-[[4-[[4-[4-cyano-2-(difluoromethoxy)phenyl]piperazin-1-yl]methyl]-2-fluorophenyl]methoxy]-3-oxo-1,2-dihydroinden-2-yl]-5-oxopentanoate?

The canonical SMILES for tert-butyl (4R)-5-amino-4-[7-[[4-[[4-[4-cyano-2-(difluoromethoxy)phenyl]piperazin-1-yl]methyl]-2-fluorophenyl]methoxy]-3-oxo-1,2-dihydroinden-2-yl]-5-oxopentanoate is CC(C)(C)OC(=O)CCC(C(N)=O)C1Cc2c(OCc3ccc(CN4CCN(c5ccc(C#N)cc5OC(F)F)CC4)cc3F)cccc2C1=O.

What is the InChIKey of tert-butyl (4R)-5-amino-4-[7-[[4-[[4-[4-cyano-2-(difluoromethoxy)phenyl]piperazin-1-yl]methyl]-2-fluorophenyl]methoxy]-3-oxo-1,2-dihydroinden-2-yl]-5-oxopentanoate?

The InChIKey is JMYYVQQPOZVOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41F3N4O6/c1-38(2,3)51-34(46)12-10-27(36(43)48)29-19-28-26(35(29)47)5-4-6-32(28)49-22-25-9-7-24(17-30(25)39)21-44-13-15-45(16-14-44)31-11-8-23(20-42)18-33(31)50-37(40)41/h4-9,11,17-18,27,29,37H,10,12-16,19,21-22H2,1-3H3,(H2,43,48).

What are the key properties of tert-butyl (4R)-5-amino-4-[7-[[4-[[4-[4-cyano-2-(difluoromethoxy)phenyl]piperazin-1-yl]methyl]-2-fluorophenyl]methoxy]-3-oxo-1,2-dihydroinden-2-yl]-5-oxopentanoate?

tert-butyl (4R)-5-amino-4-[7-[[4-[[4-[4-cyano-2-(difluoromethoxy)phenyl]piperazin-1-yl]methyl]-2-fluorophenyl]methoxy]-3-oxo-1,2-dihydroinden-2-yl]-5-oxopentanoate has a molecular weight of 706.76 g/mol, XLogP of 5.78, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4R)-5-amino-4-[7-[[4-[[4-[4-cyano-2-(difluoromethoxy)phenyl]piperazin-1-yl]methyl]-2-fluorophenyl]methoxy]-3-oxo-1,2-dihydroinden-2-yl]-5-oxopentanoate is sourced from PubChem (CID 166678767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).