5-[3-[5-(trifluoromethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]pyridine-3-carbaldehyde

C32H39F3N6O4Si2 — CID 86627823

IUPAC5-[3-[5-(trifluoromethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]pyridine-3-carbaldehyde
SMILESC[Si](C)(C)CCOCn1nc(-c2nc3cc(OC(F)(F)F)ccc3n2COCC[Si](C)(C)C)c2cc(-c3cncc(C=O)c3)cnc21
InChIInChI=1S/C32H39F3N6O4Si2/c1-46(2,3)11-9-43-20-40-28-8-7-25(45-32(33,34)35)15-27(28)38-31(40)29-26-14-24(23-13-22(19-42)16-36-17-23)18-37-30(26)41(39-29)21-44-10-12-47(4,5)6/h7-8,13-19H,9-12,20-21H2,1-6H3
InChIKeyPCDNGLQOGBTEQX-UHFFFAOYSA-N
MW684.87 g/mol
LogP7.85
Rot. Bonds14

About 5-[3-[5-(trifluoromethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]pyridine-3-carbaldehyde

5-[3-[5-(trifluoromethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]pyridine-3-carbaldehyde (PubChem CID 86627823) has the molecular formula C32H39F3N6O4Si2 and a molecular weight of 684.87 g/mol. Its IUPAC name is 5-[3-[5-(trifluoromethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]pyridine-3-carbaldehyde.

Molecular Properties

Compound Name5-[3-[5-(trifluoromethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]pyridine-3-carbaldehyde
PubChem CID86627823
Molecular FormulaC32H39F3N6O4Si2
Molecular Weight684.87 g/mol
Exact Mass684.25
IUPAC Name5-[3-[5-(trifluoromethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]pyridine-3-carbaldehyde
SMILESC[Si](C)(C)CCOCn1nc(-c2nc3cc(OC(F)(F)F)ccc3n2COCC[Si](C)(C)C)c2cc(-c3cncc(C=O)c3)cnc21
InChIInChI=1S/C32H39F3N6O4Si2/c1-46(2,3)11-9-43-20-40-28-8-7-25(45-32(33,34)35)15-27(28)38-31(40)29-26-14-24(23-13-22(19-42)16-36-17-23)18-37-30(26)41(39-29)21-44-10-12-47(4,5)6/h7-8,13-19H,9-12,20-21H2,1-6H3
InChIKeyPCDNGLQOGBTEQX-UHFFFAOYSA-N
XLogP7.85
TPSA106.18 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.87
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 5-[3-[5-(trifluoromethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]pyridine-3-carbaldehyde?
The IUPAC name of 5-[3-[5-(trifluoromethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]pyridine-3-carbaldehyde (CID 86627823) is 5-[3-[5-(trifluoromethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]pyridine-3-carbaldehyde.
What is the SMILES notation for 5-[3-[5-(trifluoromethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]pyridine-3-carbaldehyde?
The canonical SMILES for 5-[3-[5-(trifluoromethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]pyridine-3-carbaldehyde is C[Si](C)(C)CCOCn1nc(-c2nc3cc(OC(F)(F)F)ccc3n2COCC[Si](C)(C)C)c2cc(-c3cncc(C=O)c3)cnc21.
What is the InChIKey of 5-[3-[5-(trifluoromethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]pyridine-3-carbaldehyde?
The InChIKey is PCDNGLQOGBTEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F3N6O4Si2/c1-46(2,3)11-9-43-20-40-28-8-7-25(45-32(33,34)35)15-27(28)38-31(40)29-26-14-24(23-13-22(19-42)16-36-17-23)18-37-30(26)41(39-29)21-44-10-12-47(4,5)6/h7-8,13-19H,9-12,20-21H2,1-6H3.
What are the key properties of 5-[3-[5-(trifluoromethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]pyridine-3-carbaldehyde?
5-[3-[5-(trifluoromethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]pyridine-3-carbaldehyde has a molecular weight of 684.87 g/mol, XLogP of 7.85, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[5-(trifluoromethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]pyridine-3-carbaldehyde is sourced from PubChem (CID 86627823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).