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

C18H17F3N4O2 — CID 1481683

IUPACethyl 1-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]pyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(cnn2C)c1NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H17F3N4O2/c1-3-27-17(26)14-9-23-16-13(10-24-25(16)2)15(14)22-8-11-5-4-6-12(7-11)18(19,20)21/h4-7,9-10H,3,8H2,1-2H3,(H,22,23)
InChIKeyGJNJXVFFIRHCRJ-UHFFFAOYSA-N
MW378.35 g/mol
LogP3.78
Rot. Bonds5

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

ethyl 1-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]pyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 1481683) has the molecular formula C18H17F3N4O2 and a molecular weight of 378.35 g/mol. Its IUPAC name is ethyl 1-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]pyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]pyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID1481683
Molecular FormulaC18H17F3N4O2
Molecular Weight378.35 g/mol
Exact Mass378.13
IUPAC Nameethyl 1-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]pyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(cnn2C)c1NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H17F3N4O2/c1-3-27-17(26)14-9-23-16-13(10-24-25(16)2)15(14)22-8-11-5-4-6-12(7-11)18(19,20)21/h4-7,9-10H,3,8H2,1-2H3,(H,22,23)
InChIKeyGJNJXVFFIRHCRJ-UHFFFAOYSA-N
XLogP3.78
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]pyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 1-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]pyrazolo[3,4-b]pyridine-5-carboxylate (CID 1481683) is ethyl 1-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]pyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 1-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]pyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 1-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]pyrazolo[3,4-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2c(cnn2C)c1NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl 1-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]pyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is GJNJXVFFIRHCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O2/c1-3-27-17(26)14-9-23-16-13(10-24-25(16)2)15(14)22-8-11-5-4-6-12(7-11)18(19,20)21/h4-7,9-10H,3,8H2,1-2H3,(H,22,23).
What are the key properties of ethyl 1-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]pyrazolo[3,4-b]pyridine-5-carboxylate?
ethyl 1-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]pyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 378.35 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]pyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 1481683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).