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

C22H21N5O2S — CID 55660500

IUPAC6-methyl-N-[2-methyl-3-(methylcarbamoyl)phenyl]-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carboxamide
SMILESCNC(=O)c1cccc(NC(=O)c2cc(C)nc3c2cnn3Cc2cccs2)c1C
InChIInChI=1S/C22H21N5O2S/c1-13-10-17(18-11-24-27(20(18)25-13)12-15-6-5-9-30-15)22(29)26-19-8-4-7-16(14(19)2)21(28)23-3/h4-11H,12H2,1-3H3,(H,23,28)(H,26,29)
InChIKeyCMWMNEPDTKRGHF-UHFFFAOYSA-N
MW419.51 g/mol
LogP3.77
Rot. Bonds5

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

6-methyl-N-[2-methyl-3-(methylcarbamoyl)phenyl]-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carboxamide (PubChem CID 55660500) has the molecular formula C22H21N5O2S and a molecular weight of 419.51 g/mol. Its IUPAC name is 6-methyl-N-[2-methyl-3-(methylcarbamoyl)phenyl]-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carboxamide.

Molecular Properties

Compound Name6-methyl-N-[2-methyl-3-(methylcarbamoyl)phenyl]-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carboxamide
PubChem CID55660500
Molecular FormulaC22H21N5O2S
Molecular Weight419.51 g/mol
Exact Mass419.14
IUPAC Name6-methyl-N-[2-methyl-3-(methylcarbamoyl)phenyl]-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carboxamide
SMILESCNC(=O)c1cccc(NC(=O)c2cc(C)nc3c2cnn3Cc2cccs2)c1C
InChIInChI=1S/C22H21N5O2S/c1-13-10-17(18-11-24-27(20(18)25-13)12-15-6-5-9-30-15)22(29)26-19-8-4-7-16(14(19)2)21(28)23-3/h4-11H,12H2,1-3H3,(H,23,28)(H,26,29)
InChIKeyCMWMNEPDTKRGHF-UHFFFAOYSA-N
XLogP3.77
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-[2-methyl-3-(methylcarbamoyl)phenyl]-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carboxamide?
The IUPAC name of 6-methyl-N-[2-methyl-3-(methylcarbamoyl)phenyl]-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carboxamide (CID 55660500) is 6-methyl-N-[2-methyl-3-(methylcarbamoyl)phenyl]-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carboxamide.
What is the SMILES notation for 6-methyl-N-[2-methyl-3-(methylcarbamoyl)phenyl]-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carboxamide?
The canonical SMILES for 6-methyl-N-[2-methyl-3-(methylcarbamoyl)phenyl]-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carboxamide is CNC(=O)c1cccc(NC(=O)c2cc(C)nc3c2cnn3Cc2cccs2)c1C.
What is the InChIKey of 6-methyl-N-[2-methyl-3-(methylcarbamoyl)phenyl]-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carboxamide?
The InChIKey is CMWMNEPDTKRGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2S/c1-13-10-17(18-11-24-27(20(18)25-13)12-15-6-5-9-30-15)22(29)26-19-8-4-7-16(14(19)2)21(28)23-3/h4-11H,12H2,1-3H3,(H,23,28)(H,26,29).
What are the key properties of 6-methyl-N-[2-methyl-3-(methylcarbamoyl)phenyl]-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carboxamide?
6-methyl-N-[2-methyl-3-(methylcarbamoyl)phenyl]-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carboxamide has a molecular weight of 419.51 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-[2-methyl-3-(methylcarbamoyl)phenyl]-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 55660500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).