ethyl 1-ethyl-3-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]pyrazolo[3,4-b]pyridine-5-carboxylate

C20H21F3N4O2 — CID 1473452

IUPACethyl 1-ethyl-3-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]pyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(c(C)nn2CC)c1NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H21F3N4O2/c1-4-27-18-16(12(3)26-27)17(15(11-25-18)19(28)29-5-2)24-10-13-7-6-8-14(9-13)20(21,22)23/h6-9,11H,4-5,10H2,1-3H3,(H,24,25)
InChIKeyZLKVRZWPJZUHFT-UHFFFAOYSA-N
MW406.41 g/mol
LogP4.57
Rot. Bonds6

About ethyl 1-ethyl-3-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]pyrazolo[3,4-b]pyridine-5-carboxylate

ethyl 1-ethyl-3-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]pyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 1473452) has the molecular formula C20H21F3N4O2 and a molecular weight of 406.41 g/mol. Its IUPAC name is ethyl 1-ethyl-3-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]pyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-3-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]pyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID1473452
Molecular FormulaC20H21F3N4O2
Molecular Weight406.41 g/mol
Exact Mass406.16
IUPAC Nameethyl 1-ethyl-3-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]pyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(c(C)nn2CC)c1NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H21F3N4O2/c1-4-27-18-16(12(3)26-27)17(15(11-25-18)19(28)29-5-2)24-10-13-7-6-8-14(9-13)20(21,22)23/h6-9,11H,4-5,10H2,1-3H3,(H,24,25)
InChIKeyZLKVRZWPJZUHFT-UHFFFAOYSA-N
XLogP4.57
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 1-ethyl-3-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]pyrazolo[3,4-b]pyridine-5-carboxylate with MolForge

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Related Compounds

ethyl 8-amino-4-[[3-(trifluoromethyl)phenyl]methylamino]quinoline-3-carboxylate
CID 10068907
ethyl 4-[[3-(trifluoromethyl)phenyl]methylamino]thieno[2,3-d]pyrimidine-5-carboxylate
CID 84556426
ethyl 1,3-dimethyl-4-[(2-pyrazol-1-yl-4-pyridinyl)methylamino]pyrazolo[3,4-b]pyridine-5-carboxylate
CID 133455975
ethyl 4-[(3-fluoro-4-imidazol-1-ylphenyl)methylamino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 133456817
ethyl 1-ethyl-4-[(4-fluorophenyl)methylamino]pyrazolo[3,4-b]pyridine-5-carboxylate
CID 44561081
ethyl 4-[(3-fluorophenyl)methylamino]-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate
CID 46102749
ethyl 4-[[2-(2,4-difluorophenyl)-2-hydroxypropyl]amino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 133458144
2-(4-methyl-1-oxophthalazin-2-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 29417044
ethyl 4-(cyclopropylamino)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 66733175
[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl] 2-methylbenzoate
CID 46860424
ethyl 4-(benzylamino)-6-fluoroquinoline-3-carboxylate
CID 732002
2-chloro-4-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyridin-3-amine
CID 65485316

Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-3-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]pyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 1-ethyl-3-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]pyrazolo[3,4-b]pyridine-5-carboxylate (CID 1473452) is ethyl 1-ethyl-3-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]pyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-3-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]pyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 1-ethyl-3-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]pyrazolo[3,4-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2c(c(C)nn2CC)c1NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl 1-ethyl-3-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]pyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is ZLKVRZWPJZUHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O2/c1-4-27-18-16(12(3)26-27)17(15(11-25-18)19(28)29-5-2)24-10-13-7-6-8-14(9-13)20(21,22)23/h6-9,11H,4-5,10H2,1-3H3,(H,24,25).
What are the key properties of ethyl 1-ethyl-3-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]pyrazolo[3,4-b]pyridine-5-carboxylate?
ethyl 1-ethyl-3-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]pyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 406.41 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-3-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]pyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 1473452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).