methyl 3-fluoro-4-[[6-methyl-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carbonyl]amino]benzoate

C21H17FN4O3S — CID 86933963

IUPACmethyl 3-fluoro-4-[[6-methyl-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cc(C)nc3c2cnn3Cc2cccs2)c(F)c1
InChIInChI=1S/C21H17FN4O3S/c1-12-8-15(16-10-23-26(19(16)24-12)11-14-4-3-7-30-14)20(27)25-18-6-5-13(9-17(18)22)21(28)29-2/h3-10H,11H2,1-2H3,(H,25,27)
InChIKeyXRRQTFKOVTXCOM-UHFFFAOYSA-N
MW424.46 g/mol
LogP4.03
Rot. Bonds5

About methyl 3-fluoro-4-[[6-methyl-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carbonyl]amino]benzoate

methyl 3-fluoro-4-[[6-methyl-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carbonyl]amino]benzoate (PubChem CID 86933963) has the molecular formula C21H17FN4O3S and a molecular weight of 424.46 g/mol. Its IUPAC name is methyl 3-fluoro-4-[[6-methyl-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-fluoro-4-[[6-methyl-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carbonyl]amino]benzoate
PubChem CID86933963
Molecular FormulaC21H17FN4O3S
Molecular Weight424.46 g/mol
Exact Mass424.10
IUPAC Namemethyl 3-fluoro-4-[[6-methyl-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cc(C)nc3c2cnn3Cc2cccs2)c(F)c1
InChIInChI=1S/C21H17FN4O3S/c1-12-8-15(16-10-23-26(19(16)24-12)11-14-4-3-7-30-14)20(27)25-18-6-5-13(9-17(18)22)21(28)29-2/h3-10H,11H2,1-2H3,(H,25,27)
InChIKeyXRRQTFKOVTXCOM-UHFFFAOYSA-N
XLogP4.03
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-4-[[6-methyl-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-fluoro-4-[[6-methyl-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carbonyl]amino]benzoate (CID 86933963) is methyl 3-fluoro-4-[[6-methyl-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-fluoro-4-[[6-methyl-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-fluoro-4-[[6-methyl-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)c2cc(C)nc3c2cnn3Cc2cccs2)c(F)c1.
What is the InChIKey of methyl 3-fluoro-4-[[6-methyl-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carbonyl]amino]benzoate?
The InChIKey is XRRQTFKOVTXCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O3S/c1-12-8-15(16-10-23-26(19(16)24-12)11-14-4-3-7-30-14)20(27)25-18-6-5-13(9-17(18)22)21(28)29-2/h3-10H,11H2,1-2H3,(H,25,27).
What are the key properties of methyl 3-fluoro-4-[[6-methyl-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carbonyl]amino]benzoate?
methyl 3-fluoro-4-[[6-methyl-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carbonyl]amino]benzoate has a molecular weight of 424.46 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-4-[[6-methyl-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 86933963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).