tert-butyl (4S)-5-amino-4-[7-[[4-[[4-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methyl]-3-fluorophenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate

C36H38F4N6O5 — CID 166678966

IUPACtert-butyl (4S)-5-amino-4-[7-[[4-[[4-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methyl]-3-fluorophenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
SMILESCC(C)(C)OC(=O)CCC(C(N)=O)N1Cc2c(OCc3ccc(CN4CCN(c5cnc(C#N)c(C(F)(F)F)c5)CC4)c(F)c3)cccc2C1=O
InChIInChI=1S/C36H38F4N6O5/c1-35(2,3)51-32(47)10-9-30(33(42)48)46-20-26-25(34(46)49)5-4-6-31(26)50-21-22-7-8-23(28(37)15-22)19-44-11-13-45(14-12-44)24-16-27(36(38,39)40)29(17-41)43-18-24/h4-8,15-16,18,30H,9-14,19-21H2,1-3H3,(H2,42,48)
InChIKeyODUVGSUFKJQSPM-UHFFFAOYSA-N
MW710.73 g/mol
LogP4.94
Rot. Bonds11

About tert-butyl (4S)-5-amino-4-[7-[[4-[[4-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methyl]-3-fluorophenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate

tert-butyl (4S)-5-amino-4-[7-[[4-[[4-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methyl]-3-fluorophenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate (PubChem CID 166678966) has the molecular formula C36H38F4N6O5 and a molecular weight of 710.73 g/mol. Its IUPAC name is tert-butyl (4S)-5-amino-4-[7-[[4-[[4-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methyl]-3-fluorophenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl (4S)-5-amino-4-[7-[[4-[[4-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methyl]-3-fluorophenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
PubChem CID166678966
Molecular FormulaC36H38F4N6O5
Molecular Weight710.73 g/mol
Exact Mass710.28
IUPAC Nametert-butyl (4S)-5-amino-4-[7-[[4-[[4-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methyl]-3-fluorophenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
SMILESCC(C)(C)OC(=O)CCC(C(N)=O)N1Cc2c(OCc3ccc(CN4CCN(c5cnc(C#N)c(C(F)(F)F)c5)CC4)c(F)c3)cccc2C1=O
InChIInChI=1S/C36H38F4N6O5/c1-35(2,3)51-32(47)10-9-30(33(42)48)46-20-26-25(34(46)49)5-4-6-31(26)50-21-22-7-8-23(28(37)15-22)19-44-11-13-45(14-12-44)24-16-27(36(38,39)40)29(17-41)43-18-24/h4-8,15-16,18,30H,9-14,19-21H2,1-3H3,(H2,42,48)
InChIKeyODUVGSUFKJQSPM-UHFFFAOYSA-N
XLogP4.94
TPSA142.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500710.73
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl (4S)-5-amino-4-[7-[[4-[[4-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methyl]-3-fluorophenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-5-amino-4-[7-[[4-[[4-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methyl]-3-fluorophenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The IUPAC name of tert-butyl (4S)-5-amino-4-[7-[[4-[[4-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methyl]-3-fluorophenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate (CID 166678966) is tert-butyl (4S)-5-amino-4-[7-[[4-[[4-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methyl]-3-fluorophenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate.
What is the SMILES notation for tert-butyl (4S)-5-amino-4-[7-[[4-[[4-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methyl]-3-fluorophenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The canonical SMILES for tert-butyl (4S)-5-amino-4-[7-[[4-[[4-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methyl]-3-fluorophenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate is CC(C)(C)OC(=O)CCC(C(N)=O)N1Cc2c(OCc3ccc(CN4CCN(c5cnc(C#N)c(C(F)(F)F)c5)CC4)c(F)c3)cccc2C1=O.
What is the InChIKey of tert-butyl (4S)-5-amino-4-[7-[[4-[[4-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methyl]-3-fluorophenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The InChIKey is ODUVGSUFKJQSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38F4N6O5/c1-35(2,3)51-32(47)10-9-30(33(42)48)46-20-26-25(34(46)49)5-4-6-31(26)50-21-22-7-8-23(28(37)15-22)19-44-11-13-45(14-12-44)24-16-27(36(38,39)40)29(17-41)43-18-24/h4-8,15-16,18,30H,9-14,19-21H2,1-3H3,(H2,42,48).
What are the key properties of tert-butyl (4S)-5-amino-4-[7-[[4-[[4-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methyl]-3-fluorophenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
tert-butyl (4S)-5-amino-4-[7-[[4-[[4-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methyl]-3-fluorophenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate has a molecular weight of 710.73 g/mol, XLogP of 4.94, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-5-amino-4-[7-[[4-[[4-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methyl]-3-fluorophenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate is sourced from PubChem (CID 166678966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).