ethyl 1,3-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazolo[3,4-b]pyridine-5-carboxylate

C17H15F3N4O2S — CID 2821417

IUPACethyl 1,3-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(c(C)nn2C)c1Sc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C17H15F3N4O2S/c1-4-26-16(25)11-8-22-15-13(9(2)23-24(15)3)14(11)27-12-6-5-10(7-21-12)17(18,19)20/h5-8H,4H2,1-3H3
InChIKeyZTEMCISHRFBMFS-UHFFFAOYSA-N
MW396.39 g/mol
LogP4.02
Rot. Bonds4

About ethyl 1,3-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazolo[3,4-b]pyridine-5-carboxylate

ethyl 1,3-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 2821417) has the molecular formula C17H15F3N4O2S and a molecular weight of 396.39 g/mol. Its IUPAC name is ethyl 1,3-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1,3-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID2821417
Molecular FormulaC17H15F3N4O2S
Molecular Weight396.39 g/mol
Exact Mass396.09
IUPAC Nameethyl 1,3-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(c(C)nn2C)c1Sc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C17H15F3N4O2S/c1-4-26-16(25)11-8-22-15-13(9(2)23-24(15)3)14(11)27-12-6-5-10(7-21-12)17(18,19)20/h5-8H,4H2,1-3H3
InChIKeyZTEMCISHRFBMFS-UHFFFAOYSA-N
XLogP4.02
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[ethyl-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate
CID 86973705
ethyl 4-(cyclopropylamino)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 66733175
ethyl 4-[[2-(2,4-difluorophenyl)-2-hydroxypropyl]amino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 133458144
1,3-dimethyl-4-pyridin-4-ylsulfanylpyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 115937733
[3,5-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazol-1-yl]-(4-methylphenyl)methanone
CID 2745228
ethyl 4-[(1-ethylpiperidin-4-yl)amino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 133466163
ethyl 1,3-dimethyl-4-[[(E)-pent-3-enyl]amino]pyrazolo[3,4-b]pyridine-5-carboxylate
CID 133458162
ethyl 1,3-dimethyl-4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylate
CID 133442604
ethyl 1-ethyl-3-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]pyrazolo[3,4-b]pyridine-5-carboxylate
CID 1473452
ethyl 6-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylquinoline-3-carboxylate
CID 54568173
ethyl 1,3-dimethyl-4-[(1-propanoylpyrrolidin-3-yl)amino]pyrazolo[3,4-b]pyridine-5-carboxylate
CID 133466557
ethyl 4-amino-5-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 46658781

Frequently Asked Questions

What is the IUPAC name of ethyl 1,3-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 1,3-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazolo[3,4-b]pyridine-5-carboxylate (CID 2821417) is ethyl 1,3-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 1,3-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 1,3-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazolo[3,4-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2c(c(C)nn2C)c1Sc1ccc(C(F)(F)F)cn1.
What is the InChIKey of ethyl 1,3-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is ZTEMCISHRFBMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O2S/c1-4-26-16(25)11-8-22-15-13(9(2)23-24(15)3)14(11)27-12-6-5-10(7-21-12)17(18,19)20/h5-8H,4H2,1-3H3.
What are the key properties of ethyl 1,3-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazolo[3,4-b]pyridine-5-carboxylate?
ethyl 1,3-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 396.39 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,3-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 2821417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).