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

C22H18F3N5O2S — CID 36821529

IUPAC6-methyl-1-(thiophen-2-ylmethyl)-N-[2-(2,2,2-trifluoroethylcarbamoyl)phenyl]pyrazolo[3,4-b]pyridine-4-carboxamide
SMILESCc1cc(C(=O)Nc2ccccc2C(=O)NCC(F)(F)F)c2cnn(Cc3cccs3)c2n1
InChIInChI=1S/C22H18F3N5O2S/c1-13-9-16(17-10-27-30(19(17)28-13)11-14-5-4-8-33-14)21(32)29-18-7-3-2-6-15(18)20(31)26-12-22(23,24)25/h2-10H,11-12H2,1H3,(H,26,31)(H,29,32)
InChIKeyRMPMJDDGIXFOKX-UHFFFAOYSA-N
MW473.48 g/mol
LogP4.39
Rot. Bonds6

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

6-methyl-1-(thiophen-2-ylmethyl)-N-[2-(2,2,2-trifluoroethylcarbamoyl)phenyl]pyrazolo[3,4-b]pyridine-4-carboxamide (PubChem CID 36821529) has the molecular formula C22H18F3N5O2S and a molecular weight of 473.48 g/mol. Its IUPAC name is 6-methyl-1-(thiophen-2-ylmethyl)-N-[2-(2,2,2-trifluoroethylcarbamoyl)phenyl]pyrazolo[3,4-b]pyridine-4-carboxamide.

Molecular Properties

Compound Name6-methyl-1-(thiophen-2-ylmethyl)-N-[2-(2,2,2-trifluoroethylcarbamoyl)phenyl]pyrazolo[3,4-b]pyridine-4-carboxamide
PubChem CID36821529
Molecular FormulaC22H18F3N5O2S
Molecular Weight473.48 g/mol
Exact Mass473.11
IUPAC Name6-methyl-1-(thiophen-2-ylmethyl)-N-[2-(2,2,2-trifluoroethylcarbamoyl)phenyl]pyrazolo[3,4-b]pyridine-4-carboxamide
SMILESCc1cc(C(=O)Nc2ccccc2C(=O)NCC(F)(F)F)c2cnn(Cc3cccs3)c2n1
InChIInChI=1S/C22H18F3N5O2S/c1-13-9-16(17-10-27-30(19(17)28-13)11-14-5-4-8-33-14)21(32)29-18-7-3-2-6-15(18)20(31)26-12-22(23,24)25/h2-10H,11-12H2,1H3,(H,26,31)(H,29,32)
InChIKeyRMPMJDDGIXFOKX-UHFFFAOYSA-N
XLogP4.39
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.48
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-(thiophen-2-ylmethyl)-N-[2-(2,2,2-trifluoroethylcarbamoyl)phenyl]pyrazolo[3,4-b]pyridine-4-carboxamide?
The IUPAC name of 6-methyl-1-(thiophen-2-ylmethyl)-N-[2-(2,2,2-trifluoroethylcarbamoyl)phenyl]pyrazolo[3,4-b]pyridine-4-carboxamide (CID 36821529) is 6-methyl-1-(thiophen-2-ylmethyl)-N-[2-(2,2,2-trifluoroethylcarbamoyl)phenyl]pyrazolo[3,4-b]pyridine-4-carboxamide.
What is the SMILES notation for 6-methyl-1-(thiophen-2-ylmethyl)-N-[2-(2,2,2-trifluoroethylcarbamoyl)phenyl]pyrazolo[3,4-b]pyridine-4-carboxamide?
The canonical SMILES for 6-methyl-1-(thiophen-2-ylmethyl)-N-[2-(2,2,2-trifluoroethylcarbamoyl)phenyl]pyrazolo[3,4-b]pyridine-4-carboxamide is Cc1cc(C(=O)Nc2ccccc2C(=O)NCC(F)(F)F)c2cnn(Cc3cccs3)c2n1.
What is the InChIKey of 6-methyl-1-(thiophen-2-ylmethyl)-N-[2-(2,2,2-trifluoroethylcarbamoyl)phenyl]pyrazolo[3,4-b]pyridine-4-carboxamide?
The InChIKey is RMPMJDDGIXFOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O2S/c1-13-9-16(17-10-27-30(19(17)28-13)11-14-5-4-8-33-14)21(32)29-18-7-3-2-6-15(18)20(31)26-12-22(23,24)25/h2-10H,11-12H2,1H3,(H,26,31)(H,29,32).
What are the key properties of 6-methyl-1-(thiophen-2-ylmethyl)-N-[2-(2,2,2-trifluoroethylcarbamoyl)phenyl]pyrazolo[3,4-b]pyridine-4-carboxamide?
6-methyl-1-(thiophen-2-ylmethyl)-N-[2-(2,2,2-trifluoroethylcarbamoyl)phenyl]pyrazolo[3,4-b]pyridine-4-carboxamide has a molecular weight of 473.48 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-(thiophen-2-ylmethyl)-N-[2-(2,2,2-trifluoroethylcarbamoyl)phenyl]pyrazolo[3,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 36821529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).