methyl 3-[5-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyridin-6-yl]benzoate

C28H32F2N4O3Si — CID 154628869

IUPACmethyl 3-[5-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyridin-6-yl]benzoate
SMILESCOC(=O)c1cccc(-c2cc3c(cnn3COCC[Si](C)(C)C)nc2[C@@H](N)Cc2cc(F)cc(F)c2)c1
InChIInChI=1S/C28H32F2N4O3Si/c1-36-28(35)20-7-5-6-19(13-20)23-15-26-25(16-32-34(26)17-37-8-9-38(2,3)4)33-27(23)24(31)12-18-10-21(29)14-22(30)11-18/h5-7,10-11,13-16,24H,8-9,12,17,31H2,1-4H3/t24-/m0/s1
InChIKeyXUEFXYYLQNDZQO-DEOSSOPVSA-N
MW538.67 g/mol
LogP5.72
Rot. Bonds10

About methyl 3-[5-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyridin-6-yl]benzoate

methyl 3-[5-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyridin-6-yl]benzoate (PubChem CID 154628869) has the molecular formula C28H32F2N4O3Si and a molecular weight of 538.67 g/mol. Its IUPAC name is methyl 3-[5-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyridin-6-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[5-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyridin-6-yl]benzoate
PubChem CID154628869
Molecular FormulaC28H32F2N4O3Si
Molecular Weight538.67 g/mol
Exact Mass538.22
IUPAC Namemethyl 3-[5-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyridin-6-yl]benzoate
SMILESCOC(=O)c1cccc(-c2cc3c(cnn3COCC[Si](C)(C)C)nc2[C@@H](N)Cc2cc(F)cc(F)c2)c1
InChIInChI=1S/C28H32F2N4O3Si/c1-36-28(35)20-7-5-6-19(13-20)23-15-26-25(16-32-34(26)17-37-8-9-38(2,3)4)33-27(23)24(31)12-18-10-21(29)14-22(30)11-18/h5-7,10-11,13-16,24H,8-9,12,17,31H2,1-4H3/t24-/m0/s1
InChIKeyXUEFXYYLQNDZQO-DEOSSOPVSA-N
XLogP5.72
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.67
LogP ≤ 55.72
H-Bond Donors ≤ 51
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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Related Compounds

N-[7-[5-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyridin-6-yl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide
CID 150873391
tert-butyl N-[(1S)-1-[6-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]carbamate;tert-butyl N-[(1R)-1-[6-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]carbamate
CID 157189796
methyl 5-(3-cyclopropyloxyphenyl)-1-[[1-(2-trimethylsilylethoxymethyl)indazol-6-yl]methyl]pyrazole-3-carboxylate
CID 140877303
trimethyl-[2-[(6-phenylindazol-1-yl)methoxy]ethyl]silane
CID 141183525
methyl 4-amino-3-[4-amino-3-chloro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]benzoate
CID 171630161
1-(2-trimethylsilylethoxymethyl)indazole-5-carboxylic acid
CID 156717889
methyl 5-(3-aminophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridine-3-carboxylate
CID 162527237
methyl 4-[5-chloro-2-(5-fluoro-2-pyridinyl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-3-methylbenzoate
CID 176706576
1-[(3-aminophenyl)methyl]-5-[1-(2-trimethylsilylethoxymethyl)indazol-6-yl]pyridin-2-one
CID 140931469
2-[(5-chloropyrazolo[4,3-d]pyrimidin-1-yl)methoxy]ethyl-trimethylsilane
CID 140850911
methyl 3-bromo-5-(2,6-difluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]isoquinoline-7-carboxylate
CID 67494639
methyl 3-(4-aminofuran-3-yl)benzoate
CID 134284368

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyridin-6-yl]benzoate?
The IUPAC name of methyl 3-[5-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyridin-6-yl]benzoate (CID 154628869) is methyl 3-[5-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyridin-6-yl]benzoate.
What is the SMILES notation for methyl 3-[5-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyridin-6-yl]benzoate?
The canonical SMILES for methyl 3-[5-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyridin-6-yl]benzoate is COC(=O)c1cccc(-c2cc3c(cnn3COCC[Si](C)(C)C)nc2[C@@H](N)Cc2cc(F)cc(F)c2)c1.
What is the InChIKey of methyl 3-[5-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyridin-6-yl]benzoate?
The InChIKey is XUEFXYYLQNDZQO-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H32F2N4O3Si/c1-36-28(35)20-7-5-6-19(13-20)23-15-26-25(16-32-34(26)17-37-8-9-38(2,3)4)33-27(23)24(31)12-18-10-21(29)14-22(30)11-18/h5-7,10-11,13-16,24H,8-9,12,17,31H2,1-4H3/t24-/m0/s1.
What are the key properties of methyl 3-[5-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyridin-6-yl]benzoate?
methyl 3-[5-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyridin-6-yl]benzoate has a molecular weight of 538.67 g/mol, XLogP of 5.72, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyridin-6-yl]benzoate is sourced from PubChem (CID 154628869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).