6-methyl-N-[(4-methylsulfonylphenyl)methyl]-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carboxamide

C21H20N4O3S2 — CID 55694993

IUPAC6-methyl-N-[(4-methylsulfonylphenyl)methyl]-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carboxamide
SMILESCc1cc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)c2cnn(Cc3cccs3)c2n1
InChIInChI=1S/C21H20N4O3S2/c1-14-10-18(19-12-23-25(20(19)24-14)13-16-4-3-9-29-16)21(26)22-11-15-5-7-17(8-6-15)30(2,27)28/h3-10,12H,11,13H2,1-2H3,(H,22,26)
InChIKeyRYYOAEVKCMLARX-UHFFFAOYSA-N
MW440.55 g/mol
LogP3.18
Rot. Bonds6

About 6-methyl-N-[(4-methylsulfonylphenyl)methyl]-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carboxamide

6-methyl-N-[(4-methylsulfonylphenyl)methyl]-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carboxamide (PubChem CID 55694993) has the molecular formula C21H20N4O3S2 and a molecular weight of 440.55 g/mol. Its IUPAC name is 6-methyl-N-[(4-methylsulfonylphenyl)methyl]-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carboxamide.

Molecular Properties

Compound Name6-methyl-N-[(4-methylsulfonylphenyl)methyl]-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carboxamide
PubChem CID55694993
Molecular FormulaC21H20N4O3S2
Molecular Weight440.55 g/mol
Exact Mass440.10
IUPAC Name6-methyl-N-[(4-methylsulfonylphenyl)methyl]-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carboxamide
SMILESCc1cc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)c2cnn(Cc3cccs3)c2n1
InChIInChI=1S/C21H20N4O3S2/c1-14-10-18(19-12-23-25(20(19)24-14)13-16-4-3-9-29-16)21(26)22-11-15-5-7-17(8-6-15)30(2,27)28/h3-10,12H,11,13H2,1-2H3,(H,22,26)
InChIKeyRYYOAEVKCMLARX-UHFFFAOYSA-N
XLogP3.18
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-[(4-methylsulfonylphenyl)methyl]-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carboxamide?
The IUPAC name of 6-methyl-N-[(4-methylsulfonylphenyl)methyl]-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carboxamide (CID 55694993) is 6-methyl-N-[(4-methylsulfonylphenyl)methyl]-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carboxamide.
What is the SMILES notation for 6-methyl-N-[(4-methylsulfonylphenyl)methyl]-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carboxamide?
The canonical SMILES for 6-methyl-N-[(4-methylsulfonylphenyl)methyl]-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carboxamide is Cc1cc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)c2cnn(Cc3cccs3)c2n1.
What is the InChIKey of 6-methyl-N-[(4-methylsulfonylphenyl)methyl]-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carboxamide?
The InChIKey is RYYOAEVKCMLARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S2/c1-14-10-18(19-12-23-25(20(19)24-14)13-16-4-3-9-29-16)21(26)22-11-15-5-7-17(8-6-15)30(2,27)28/h3-10,12H,11,13H2,1-2H3,(H,22,26).
What are the key properties of 6-methyl-N-[(4-methylsulfonylphenyl)methyl]-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carboxamide?
6-methyl-N-[(4-methylsulfonylphenyl)methyl]-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carboxamide has a molecular weight of 440.55 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-[(4-methylsulfonylphenyl)methyl]-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 55694993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).