tert-butyl 3-[[2-[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methylamino]propanoate

C27H39F3N4O4Si — CID 150841470

IUPACtert-butyl 3-[[2-[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methylamino]propanoate
SMILESCC(C)(C)OC(=O)CCNCC1c2ccccc2CN1c1cnn(COCC[Si](C)(C)C)c(=O)c1C(F)(F)F
InChIInChI=1S/C27H39F3N4O4Si/c1-26(2,3)38-23(35)11-12-31-15-21-20-10-8-7-9-19(20)17-33(21)22-16-32-34(18-37-13-14-39(4,5)6)25(36)24(22)27(28,29)30/h7-10,16,21,31H,11-15,17-18H2,1-6H3
InChIKeyKOBOYKQTTDDRGG-UHFFFAOYSA-N
MW568.71 g/mol
LogP4.96
Rot. Bonds11

About tert-butyl 3-[[2-[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methylamino]propanoate

tert-butyl 3-[[2-[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methylamino]propanoate (PubChem CID 150841470) has the molecular formula C27H39F3N4O4Si and a molecular weight of 568.71 g/mol. Its IUPAC name is tert-butyl 3-[[2-[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methylamino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[[2-[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methylamino]propanoate
PubChem CID150841470
Molecular FormulaC27H39F3N4O4Si
Molecular Weight568.71 g/mol
Exact Mass568.27
IUPAC Nametert-butyl 3-[[2-[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methylamino]propanoate
SMILESCC(C)(C)OC(=O)CCNCC1c2ccccc2CN1c1cnn(COCC[Si](C)(C)C)c(=O)c1C(F)(F)F
InChIInChI=1S/C27H39F3N4O4Si/c1-26(2,3)38-23(35)11-12-31-15-21-20-10-8-7-9-19(20)17-33(21)22-16-32-34(18-37-13-14-39(4,5)6)25(36)24(22)27(28,29)30/h7-10,16,21,31H,11-15,17-18H2,1-6H3
InChIKeyKOBOYKQTTDDRGG-UHFFFAOYSA-N
XLogP4.96
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.71
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methylamino]propanoate?
The IUPAC name of tert-butyl 3-[[2-[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methylamino]propanoate (CID 150841470) is tert-butyl 3-[[2-[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methylamino]propanoate.
What is the SMILES notation for tert-butyl 3-[[2-[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methylamino]propanoate?
The canonical SMILES for tert-butyl 3-[[2-[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methylamino]propanoate is CC(C)(C)OC(=O)CCNCC1c2ccccc2CN1c1cnn(COCC[Si](C)(C)C)c(=O)c1C(F)(F)F.
What is the InChIKey of tert-butyl 3-[[2-[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methylamino]propanoate?
The InChIKey is KOBOYKQTTDDRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39F3N4O4Si/c1-26(2,3)38-23(35)11-12-31-15-21-20-10-8-7-9-19(20)17-33(21)22-16-32-34(18-37-13-14-39(4,5)6)25(36)24(22)27(28,29)30/h7-10,16,21,31H,11-15,17-18H2,1-6H3.
What are the key properties of tert-butyl 3-[[2-[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methylamino]propanoate?
tert-butyl 3-[[2-[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methylamino]propanoate has a molecular weight of 568.71 g/mol, XLogP of 4.96, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methylamino]propanoate is sourced from PubChem (CID 150841470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).