tert-butyl-[2-[3-(4-fluorophenyl)-4-pyridin-4-yl-5-[1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrazol-1-yl]ethoxy]-dimethylsilane

C31H44FN5O2Si2 — CID 22953647

IUPACtert-butyl-[2-[3-(4-fluorophenyl)-4-pyridin-4-yl-5-[1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrazol-1-yl]ethoxy]-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OCCn1nc(-c2ccc(F)cc2)c(-c2ccncc2)c1-c1cn(COCC[Si](C)(C)C)cn1
InChIInChI=1S/C31H44FN5O2Si2/c1-31(2,3)41(7,8)39-18-17-37-30(27-21-36(22-34-27)23-38-19-20-40(4,5)6)28(24-13-15-33-16-14-24)29(35-37)25-9-11-26(32)12-10-25/h9-16,21-22H,17-20,23H2,1-8H3
InChIKeyKHDXTHJRXFTOMG-UHFFFAOYSA-N
MW593.90 g/mol
LogP7.95
Rot. Bonds12

About tert-butyl-[2-[3-(4-fluorophenyl)-4-pyridin-4-yl-5-[1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrazol-1-yl]ethoxy]-dimethylsilane

tert-butyl-[2-[3-(4-fluorophenyl)-4-pyridin-4-yl-5-[1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrazol-1-yl]ethoxy]-dimethylsilane (PubChem CID 22953647) has the molecular formula C31H44FN5O2Si2 and a molecular weight of 593.90 g/mol. Its IUPAC name is tert-butyl-[2-[3-(4-fluorophenyl)-4-pyridin-4-yl-5-[1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrazol-1-yl]ethoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[2-[3-(4-fluorophenyl)-4-pyridin-4-yl-5-[1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrazol-1-yl]ethoxy]-dimethylsilane
PubChem CID22953647
Molecular FormulaC31H44FN5O2Si2
Molecular Weight593.90 g/mol
Exact Mass593.30
IUPAC Nametert-butyl-[2-[3-(4-fluorophenyl)-4-pyridin-4-yl-5-[1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrazol-1-yl]ethoxy]-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OCCn1nc(-c2ccc(F)cc2)c(-c2ccncc2)c1-c1cn(COCC[Si](C)(C)C)cn1
InChIInChI=1S/C31H44FN5O2Si2/c1-31(2,3)41(7,8)39-18-17-37-30(27-21-36(22-34-27)23-38-19-20-40(4,5)6)28(24-13-15-33-16-14-24)29(35-37)25-9-11-26(32)12-10-25/h9-16,21-22H,17-20,23H2,1-8H3
InChIKeyKHDXTHJRXFTOMG-UHFFFAOYSA-N
XLogP7.95
TPSA66.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.90
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[2-[3-(4-fluorophenyl)-4-pyridin-4-yl-5-[1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrazol-1-yl]ethoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[2-[3-(4-fluorophenyl)-4-pyridin-4-yl-5-[1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrazol-1-yl]ethoxy]-dimethylsilane (CID 22953647) is tert-butyl-[2-[3-(4-fluorophenyl)-4-pyridin-4-yl-5-[1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrazol-1-yl]ethoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[2-[3-(4-fluorophenyl)-4-pyridin-4-yl-5-[1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrazol-1-yl]ethoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[2-[3-(4-fluorophenyl)-4-pyridin-4-yl-5-[1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrazol-1-yl]ethoxy]-dimethylsilane is CC(C)(C)[Si](C)(C)OCCn1nc(-c2ccc(F)cc2)c(-c2ccncc2)c1-c1cn(COCC[Si](C)(C)C)cn1.
What is the InChIKey of tert-butyl-[2-[3-(4-fluorophenyl)-4-pyridin-4-yl-5-[1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrazol-1-yl]ethoxy]-dimethylsilane?
The InChIKey is KHDXTHJRXFTOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44FN5O2Si2/c1-31(2,3)41(7,8)39-18-17-37-30(27-21-36(22-34-27)23-38-19-20-40(4,5)6)28(24-13-15-33-16-14-24)29(35-37)25-9-11-26(32)12-10-25/h9-16,21-22H,17-20,23H2,1-8H3.
What are the key properties of tert-butyl-[2-[3-(4-fluorophenyl)-4-pyridin-4-yl-5-[1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrazol-1-yl]ethoxy]-dimethylsilane?
tert-butyl-[2-[3-(4-fluorophenyl)-4-pyridin-4-yl-5-[1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrazol-1-yl]ethoxy]-dimethylsilane has a molecular weight of 593.90 g/mol, XLogP of 7.95, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-[3-(4-fluorophenyl)-4-pyridin-4-yl-5-[1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrazol-1-yl]ethoxy]-dimethylsilane is sourced from PubChem (CID 22953647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).