N-(2,3-dimethylphenyl)-1-(4-fluorophenyl)-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide

C23H21FN4O — CID 44822615

IUPACN-(2,3-dimethylphenyl)-1-(4-fluorophenyl)-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide
SMILESCc1cc(C(=O)Nc2cccc(C)c2C)c2c(C)nn(-c3ccc(F)cc3)c2n1
InChIInChI=1S/C23H21FN4O/c1-13-6-5-7-20(15(13)3)26-23(29)19-12-14(2)25-22-21(19)16(4)27-28(22)18-10-8-17(24)9-11-18/h5-12H,1-4H3,(H,26,29)
InChIKeyWHYFKEXHKKLWRH-UHFFFAOYSA-N
MW388.45 g/mol
LogP5.05
Rot. Bonds3

About N-(2,3-dimethylphenyl)-1-(4-fluorophenyl)-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide

N-(2,3-dimethylphenyl)-1-(4-fluorophenyl)-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide (PubChem CID 44822615) has the molecular formula C23H21FN4O and a molecular weight of 388.45 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-1-(4-fluorophenyl)-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-1-(4-fluorophenyl)-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide
PubChem CID44822615
Molecular FormulaC23H21FN4O
Molecular Weight388.45 g/mol
Exact Mass388.17
IUPAC NameN-(2,3-dimethylphenyl)-1-(4-fluorophenyl)-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide
SMILESCc1cc(C(=O)Nc2cccc(C)c2C)c2c(C)nn(-c3ccc(F)cc3)c2n1
InChIInChI=1S/C23H21FN4O/c1-13-6-5-7-20(15(13)3)26-23(29)19-12-14(2)25-22-21(19)16(4)27-28(22)18-10-8-17(24)9-11-18/h5-12H,1-4H3,(H,26,29)
InChIKeyWHYFKEXHKKLWRH-UHFFFAOYSA-N
XLogP5.05
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.45
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-1-(4-fluorophenyl)-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide?
The IUPAC name of N-(2,3-dimethylphenyl)-1-(4-fluorophenyl)-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide (CID 44822615) is N-(2,3-dimethylphenyl)-1-(4-fluorophenyl)-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-1-(4-fluorophenyl)-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-1-(4-fluorophenyl)-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide is Cc1cc(C(=O)Nc2cccc(C)c2C)c2c(C)nn(-c3ccc(F)cc3)c2n1.
What is the InChIKey of N-(2,3-dimethylphenyl)-1-(4-fluorophenyl)-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide?
The InChIKey is WHYFKEXHKKLWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O/c1-13-6-5-7-20(15(13)3)26-23(29)19-12-14(2)25-22-21(19)16(4)27-28(22)18-10-8-17(24)9-11-18/h5-12H,1-4H3,(H,26,29).
What are the key properties of N-(2,3-dimethylphenyl)-1-(4-fluorophenyl)-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide?
N-(2,3-dimethylphenyl)-1-(4-fluorophenyl)-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide has a molecular weight of 388.45 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-1-(4-fluorophenyl)-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 44822615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).