ethyl 4-[[2-(2,4-difluorophenyl)-2-hydroxypropyl]amino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate

C20H22F2N4O3 — CID 133458144

IUPACethyl 4-[[2-(2,4-difluorophenyl)-2-hydroxypropyl]amino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(c(C)nn2C)c1NCC(C)(O)c1ccc(F)cc1F
InChIInChI=1S/C20H22F2N4O3/c1-5-29-19(27)13-9-23-18-16(11(2)25-26(18)4)17(13)24-10-20(3,28)14-7-6-12(21)8-15(14)22/h6-9,28H,5,10H2,1-4H3,(H,23,24)
InChIKeyVHJDNZOLTZRIOK-UHFFFAOYSA-N
MW404.42 g/mol
LogP3.05
Rot. Bonds6

About ethyl 4-[[2-(2,4-difluorophenyl)-2-hydroxypropyl]amino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate

ethyl 4-[[2-(2,4-difluorophenyl)-2-hydroxypropyl]amino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 133458144) has the molecular formula C20H22F2N4O3 and a molecular weight of 404.42 g/mol. Its IUPAC name is ethyl 4-[[2-(2,4-difluorophenyl)-2-hydroxypropyl]amino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-(2,4-difluorophenyl)-2-hydroxypropyl]amino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID133458144
Molecular FormulaC20H22F2N4O3
Molecular Weight404.42 g/mol
Exact Mass404.17
IUPAC Nameethyl 4-[[2-(2,4-difluorophenyl)-2-hydroxypropyl]amino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(c(C)nn2C)c1NCC(C)(O)c1ccc(F)cc1F
InChIInChI=1S/C20H22F2N4O3/c1-5-29-19(27)13-9-23-18-16(11(2)25-26(18)4)17(13)24-10-20(3,28)14-7-6-12(21)8-15(14)22/h6-9,28H,5,10H2,1-4H3,(H,23,24)
InChIKeyVHJDNZOLTZRIOK-UHFFFAOYSA-N
XLogP3.05
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[2-(2,4-difluorophenyl)-2-hydroxypropyl]amino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate with MolForge

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Related Compounds

ethyl 1,3-dimethyl-4-[[(E)-pent-3-enyl]amino]pyrazolo[3,4-b]pyridine-5-carboxylate
CID 133458162
ethyl 4-[(3-fluoro-4-imidazol-1-ylphenyl)methylamino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 133456817
ethyl 4-[(3-methoxy-4-methylphenyl)methylamino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 133456709
ethyl 4-(cyclopropylamino)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 66733175
4-(2,2-dimethylpropylamino)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 115937569
ethyl 1,3-dimethyl-4-[(2-pyrazol-1-yl-4-pyridinyl)methylamino]pyrazolo[3,4-b]pyridine-5-carboxylate
CID 133455975
ethyl 3-(2,4-difluorophenyl)-3-hydroxybutanoate
CID 55071402
ethyl 4-[(1-ethylpiperidin-4-yl)amino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 133466163
ethyl 1,3-dimethyl-4-[(1-propanoylpyrrolidin-3-yl)amino]pyrazolo[3,4-b]pyridine-5-carboxylate
CID 133466557
4-(2-aminoethylamino)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 86691177
ethyl 4-[[4-(furan-2-carbonylamino)phenyl]methylamino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 133466379
2-(2,4-difluorophenyl)-1-[(1,3,5-trimethylpyrazol-4-yl)methylamino]propan-2-ol
CID 111334389

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(2,4-difluorophenyl)-2-hydroxypropyl]amino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 4-[[2-(2,4-difluorophenyl)-2-hydroxypropyl]amino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate (CID 133458144) is ethyl 4-[[2-(2,4-difluorophenyl)-2-hydroxypropyl]amino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-[[2-(2,4-difluorophenyl)-2-hydroxypropyl]amino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-[[2-(2,4-difluorophenyl)-2-hydroxypropyl]amino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2c(c(C)nn2C)c1NCC(C)(O)c1ccc(F)cc1F.
What is the InChIKey of ethyl 4-[[2-(2,4-difluorophenyl)-2-hydroxypropyl]amino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is VHJDNZOLTZRIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N4O3/c1-5-29-19(27)13-9-23-18-16(11(2)25-26(18)4)17(13)24-10-20(3,28)14-7-6-12(21)8-15(14)22/h6-9,28H,5,10H2,1-4H3,(H,23,24).
What are the key properties of ethyl 4-[[2-(2,4-difluorophenyl)-2-hydroxypropyl]amino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate?
ethyl 4-[[2-(2,4-difluorophenyl)-2-hydroxypropyl]amino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 404.42 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(2,4-difluorophenyl)-2-hydroxypropyl]amino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 133458144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).