1-[5-[3-[2,2-difluoro-7-(2-trimethylsilylethoxymethyl)-[1,3]dioxolo[4,5-f]benzimidazol-6-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]-N-methylmethanamine

C33H43F2N7O4Si2 — CID 68887581

IUPAC1-[5-[3-[2,2-difluoro-7-(2-trimethylsilylethoxymethyl)-[1,3]dioxolo[4,5-f]benzimidazol-6-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]-N-methylmethanamine
SMILESCNCc1cncc(-c2cnc3c(c2)c(-c2nc4cc5c(cc4n2COCC[Si](C)(C)C)OC(F)(F)O5)nn3COCC[Si](C)(C)C)c1
InChIInChI=1S/C33H43F2N7O4Si2/c1-36-16-22-12-23(18-37-17-22)24-13-25-30(40-42(31(25)38-19-24)21-44-9-11-48(5,6)7)32-39-26-14-28-29(46-33(34,35)45-28)15-27(26)41(32)20-43-8-10-47(2,3)4/h12-15,17-19,36H,8-11,16,20-21H2,1-7H3
InChIKeyIIVHNGFXNOJSAF-UHFFFAOYSA-N
MW695.92 g/mol
LogP7.18
Rot. Bonds14

About 1-[5-[3-[2,2-difluoro-7-(2-trimethylsilylethoxymethyl)-[1,3]dioxolo[4,5-f]benzimidazol-6-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]-N-methylmethanamine

1-[5-[3-[2,2-difluoro-7-(2-trimethylsilylethoxymethyl)-[1,3]dioxolo[4,5-f]benzimidazol-6-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]-N-methylmethanamine (PubChem CID 68887581) has the molecular formula C33H43F2N7O4Si2 and a molecular weight of 695.92 g/mol. Its IUPAC name is 1-[5-[3-[2,2-difluoro-7-(2-trimethylsilylethoxymethyl)-[1,3]dioxolo[4,5-f]benzimidazol-6-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-[3-[2,2-difluoro-7-(2-trimethylsilylethoxymethyl)-[1,3]dioxolo[4,5-f]benzimidazol-6-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]-N-methylmethanamine
PubChem CID68887581
Molecular FormulaC33H43F2N7O4Si2
Molecular Weight695.92 g/mol
Exact Mass695.29
IUPAC Name1-[5-[3-[2,2-difluoro-7-(2-trimethylsilylethoxymethyl)-[1,3]dioxolo[4,5-f]benzimidazol-6-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]-N-methylmethanamine
SMILESCNCc1cncc(-c2cnc3c(c2)c(-c2nc4cc5c(cc4n2COCC[Si](C)(C)C)OC(F)(F)O5)nn3COCC[Si](C)(C)C)c1
InChIInChI=1S/C33H43F2N7O4Si2/c1-36-16-22-12-23(18-37-17-22)24-13-25-30(40-42(31(25)38-19-24)21-44-9-11-48(5,6)7)32-39-26-14-28-29(46-33(34,35)45-28)15-27(26)41(32)20-43-8-10-47(2,3)4/h12-15,17-19,36H,8-11,16,20-21H2,1-7H3
InChIKeyIIVHNGFXNOJSAF-UHFFFAOYSA-N
XLogP7.18
TPSA110.37 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500695.92
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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 1-[5-[3-[2,2-difluoro-7-(2-trimethylsilylethoxymethyl)-[1,3]dioxolo[4,5-f]benzimidazol-6-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]-N-methylmethanamine?
The IUPAC name of 1-[5-[3-[2,2-difluoro-7-(2-trimethylsilylethoxymethyl)-[1,3]dioxolo[4,5-f]benzimidazol-6-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]-N-methylmethanamine (CID 68887581) is 1-[5-[3-[2,2-difluoro-7-(2-trimethylsilylethoxymethyl)-[1,3]dioxolo[4,5-f]benzimidazol-6-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-[3-[2,2-difluoro-7-(2-trimethylsilylethoxymethyl)-[1,3]dioxolo[4,5-f]benzimidazol-6-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]-N-methylmethanamine?
The canonical SMILES for 1-[5-[3-[2,2-difluoro-7-(2-trimethylsilylethoxymethyl)-[1,3]dioxolo[4,5-f]benzimidazol-6-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]-N-methylmethanamine is CNCc1cncc(-c2cnc3c(c2)c(-c2nc4cc5c(cc4n2COCC[Si](C)(C)C)OC(F)(F)O5)nn3COCC[Si](C)(C)C)c1.
What is the InChIKey of 1-[5-[3-[2,2-difluoro-7-(2-trimethylsilylethoxymethyl)-[1,3]dioxolo[4,5-f]benzimidazol-6-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]-N-methylmethanamine?
The InChIKey is IIVHNGFXNOJSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43F2N7O4Si2/c1-36-16-22-12-23(18-37-17-22)24-13-25-30(40-42(31(25)38-19-24)21-44-9-11-48(5,6)7)32-39-26-14-28-29(46-33(34,35)45-28)15-27(26)41(32)20-43-8-10-47(2,3)4/h12-15,17-19,36H,8-11,16,20-21H2,1-7H3.
What are the key properties of 1-[5-[3-[2,2-difluoro-7-(2-trimethylsilylethoxymethyl)-[1,3]dioxolo[4,5-f]benzimidazol-6-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]-N-methylmethanamine?
1-[5-[3-[2,2-difluoro-7-(2-trimethylsilylethoxymethyl)-[1,3]dioxolo[4,5-f]benzimidazol-6-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]-N-methylmethanamine has a molecular weight of 695.92 g/mol, XLogP of 7.18, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-[2,2-difluoro-7-(2-trimethylsilylethoxymethyl)-[1,3]dioxolo[4,5-f]benzimidazol-6-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]-N-methylmethanamine is sourced from PubChem (CID 68887581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).