ethyl 1-methyl-4-[1,1,1-trifluoro-4-(methanesulfonamido)butan-2-yl]oxypyrazolo[3,4-b]pyridine-5-carboxylate

C15H19F3N4O5S — CID 2766090

IUPACethyl 1-methyl-4-[1,1,1-trifluoro-4-(methanesulfonamido)butan-2-yl]oxypyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(cnn2C)c1OC(CCNS(C)(=O)=O)C(F)(F)F
InChIInChI=1S/C15H19F3N4O5S/c1-4-26-14(23)10-7-19-13-9(8-20-22(13)2)12(10)27-11(15(16,17)18)5-6-21-28(3,24)25/h7-8,11,21H,4-6H2,1-3H3
InChIKeySKOBYMAETHSOEU-UHFFFAOYSA-N
MW424.40 g/mol
LogP1.39
Rot. Bonds8

About ethyl 1-methyl-4-[1,1,1-trifluoro-4-(methanesulfonamido)butan-2-yl]oxypyrazolo[3,4-b]pyridine-5-carboxylate

ethyl 1-methyl-4-[1,1,1-trifluoro-4-(methanesulfonamido)butan-2-yl]oxypyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 2766090) has the molecular formula C15H19F3N4O5S and a molecular weight of 424.40 g/mol. Its IUPAC name is ethyl 1-methyl-4-[1,1,1-trifluoro-4-(methanesulfonamido)butan-2-yl]oxypyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-4-[1,1,1-trifluoro-4-(methanesulfonamido)butan-2-yl]oxypyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID2766090
Molecular FormulaC15H19F3N4O5S
Molecular Weight424.40 g/mol
Exact Mass424.10
IUPAC Nameethyl 1-methyl-4-[1,1,1-trifluoro-4-(methanesulfonamido)butan-2-yl]oxypyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(cnn2C)c1OC(CCNS(C)(=O)=O)C(F)(F)F
InChIInChI=1S/C15H19F3N4O5S/c1-4-26-14(23)10-7-19-13-9(8-20-22(13)2)12(10)27-11(15(16,17)18)5-6-21-28(3,24)25/h7-8,11,21H,4-6H2,1-3H3
InChIKeySKOBYMAETHSOEU-UHFFFAOYSA-N
XLogP1.39
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.40
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 1-methyl-4-[1,1,1-trifluoro-4-(methanesulfonamido)butan-2-yl]oxypyrazolo[3,4-b]pyridine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-4-[1,1,1-trifluoro-4-(methanesulfonamido)butan-2-yl]oxypyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 1-methyl-4-[1,1,1-trifluoro-4-(methanesulfonamido)butan-2-yl]oxypyrazolo[3,4-b]pyridine-5-carboxylate (CID 2766090) is ethyl 1-methyl-4-[1,1,1-trifluoro-4-(methanesulfonamido)butan-2-yl]oxypyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 1-methyl-4-[1,1,1-trifluoro-4-(methanesulfonamido)butan-2-yl]oxypyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 1-methyl-4-[1,1,1-trifluoro-4-(methanesulfonamido)butan-2-yl]oxypyrazolo[3,4-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2c(cnn2C)c1OC(CCNS(C)(=O)=O)C(F)(F)F.
What is the InChIKey of ethyl 1-methyl-4-[1,1,1-trifluoro-4-(methanesulfonamido)butan-2-yl]oxypyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is SKOBYMAETHSOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N4O5S/c1-4-26-14(23)10-7-19-13-9(8-20-22(13)2)12(10)27-11(15(16,17)18)5-6-21-28(3,24)25/h7-8,11,21H,4-6H2,1-3H3.
What are the key properties of ethyl 1-methyl-4-[1,1,1-trifluoro-4-(methanesulfonamido)butan-2-yl]oxypyrazolo[3,4-b]pyridine-5-carboxylate?
ethyl 1-methyl-4-[1,1,1-trifluoro-4-(methanesulfonamido)butan-2-yl]oxypyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 424.40 g/mol, XLogP of 1.39, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-4-[1,1,1-trifluoro-4-(methanesulfonamido)butan-2-yl]oxypyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 2766090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).