3-[[3-cyclopropyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyridin-5-yl]oxymethyl]-2,4-difluoroaniline

C22H28F2N4O2Si — CID 171465734

IUPAC3-[[3-cyclopropyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyridin-5-yl]oxymethyl]-2,4-difluoroaniline
SMILESC[Si](C)(C)CCOCn1nc(C2CC2)c2cc(OCc3c(F)ccc(N)c3F)cnc21
InChIInChI=1S/C22H28F2N4O2Si/c1-31(2,3)9-8-29-13-28-22-16(21(27-28)14-4-5-14)10-15(11-26-22)30-12-17-18(23)6-7-19(25)20(17)24/h6-7,10-11,14H,4-5,8-9,12-13,25H2,1-3H3
InChIKeyWSBPHUIIDNSEKN-UHFFFAOYSA-N
MW446.57 g/mol
LogP5.06
Rot. Bonds9

About 3-[[3-cyclopropyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyridin-5-yl]oxymethyl]-2,4-difluoroaniline

3-[[3-cyclopropyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyridin-5-yl]oxymethyl]-2,4-difluoroaniline (PubChem CID 171465734) has the molecular formula C22H28F2N4O2Si and a molecular weight of 446.57 g/mol. Its IUPAC name is 3-[[3-cyclopropyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyridin-5-yl]oxymethyl]-2,4-difluoroaniline.

Molecular Properties

Compound Name3-[[3-cyclopropyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyridin-5-yl]oxymethyl]-2,4-difluoroaniline
PubChem CID171465734
Molecular FormulaC22H28F2N4O2Si
Molecular Weight446.57 g/mol
Exact Mass446.19
IUPAC Name3-[[3-cyclopropyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyridin-5-yl]oxymethyl]-2,4-difluoroaniline
SMILESC[Si](C)(C)CCOCn1nc(C2CC2)c2cc(OCc3c(F)ccc(N)c3F)cnc21
InChIInChI=1S/C22H28F2N4O2Si/c1-31(2,3)9-8-29-13-28-22-16(21(27-28)14-4-5-14)10-15(11-26-22)30-12-17-18(23)6-7-19(25)20(17)24/h6-7,10-11,14H,4-5,8-9,12-13,25H2,1-3H3
InChIKeyWSBPHUIIDNSEKN-UHFFFAOYSA-N
XLogP5.06
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.57
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-cyclopropyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyridin-5-yl]oxymethyl]-2,4-difluoroaniline?
The IUPAC name of 3-[[3-cyclopropyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyridin-5-yl]oxymethyl]-2,4-difluoroaniline (CID 171465734) is 3-[[3-cyclopropyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyridin-5-yl]oxymethyl]-2,4-difluoroaniline.
What is the SMILES notation for 3-[[3-cyclopropyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyridin-5-yl]oxymethyl]-2,4-difluoroaniline?
The canonical SMILES for 3-[[3-cyclopropyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyridin-5-yl]oxymethyl]-2,4-difluoroaniline is C[Si](C)(C)CCOCn1nc(C2CC2)c2cc(OCc3c(F)ccc(N)c3F)cnc21.
What is the InChIKey of 3-[[3-cyclopropyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyridin-5-yl]oxymethyl]-2,4-difluoroaniline?
The InChIKey is WSBPHUIIDNSEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2N4O2Si/c1-31(2,3)9-8-29-13-28-22-16(21(27-28)14-4-5-14)10-15(11-26-22)30-12-17-18(23)6-7-19(25)20(17)24/h6-7,10-11,14H,4-5,8-9,12-13,25H2,1-3H3.
What are the key properties of 3-[[3-cyclopropyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyridin-5-yl]oxymethyl]-2,4-difluoroaniline?
3-[[3-cyclopropyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyridin-5-yl]oxymethyl]-2,4-difluoroaniline has a molecular weight of 446.57 g/mol, XLogP of 5.06, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-cyclopropyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyridin-5-yl]oxymethyl]-2,4-difluoroaniline is sourced from PubChem (CID 171465734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).