N-butyl-6-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxamide

C25H25FN4O3 — CID 46364827

IUPACN-butyl-6-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxamide
SMILESCCCCNC(=O)c1cc(-c2ccc(OC)c(OC)c2)nc2n[nH]c(-c3ccc(F)cc3)c12
InChIInChI=1S/C25H25FN4O3/c1-4-5-12-27-25(31)18-14-19(16-8-11-20(32-2)21(13-16)33-3)28-24-22(18)23(29-30-24)15-6-9-17(26)10-7-15/h6-11,13-14H,4-5,12H2,1-3H3,(H,27,31)(H,28,29,30)
InChIKeyXNVHPKHGDKPANN-UHFFFAOYSA-N
MW448.50 g/mol
LogP4.98
Rot. Bonds8

About N-butyl-6-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxamide

N-butyl-6-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxamide (PubChem CID 46364827) has the molecular formula C25H25FN4O3 and a molecular weight of 448.50 g/mol. Its IUPAC name is N-butyl-6-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-butyl-6-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxamide
PubChem CID46364827
Molecular FormulaC25H25FN4O3
Molecular Weight448.50 g/mol
Exact Mass448.19
IUPAC NameN-butyl-6-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxamide
SMILESCCCCNC(=O)c1cc(-c2ccc(OC)c(OC)c2)nc2n[nH]c(-c3ccc(F)cc3)c12
InChIInChI=1S/C25H25FN4O3/c1-4-5-12-27-25(31)18-14-19(16-8-11-20(32-2)21(13-16)33-3)28-24-22(18)23(29-30-24)15-6-9-17(26)10-7-15/h6-11,13-14H,4-5,12H2,1-3H3,(H,27,31)(H,28,29,30)
InChIKeyXNVHPKHGDKPANN-UHFFFAOYSA-N
XLogP4.98
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(4-bromophenyl)-N-butyl-6-(2,4,5-trimethoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxamide
CID 46364889
6-(3,4-dimethoxyphenyl)-3-phenyl-N-(2-phenylethyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxamide
CID 15988341
6-(2-methoxyphenyl)-3-(4-methylphenyl)-N-pentyl-2H-pyrazolo[3,4-b]pyridine-4-carboxamide
CID 46364772
N-benzyl-3-(4-bromophenyl)-6-(3,4-dimethoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxamide
CID 46364893
N-(3-methoxypropyl)-3-phenyl-6-(2,3,4-trimethoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxamide
CID 22426212
6-(3,4-dimethoxyphenyl)-N-(2,4-dimethylphenyl)-3-phenyl-2H-pyrazolo[3,4-b]pyridine-4-carboxamide
CID 22426194
3-(4-fluorophenyl)-N-[(3-methoxyphenyl)methyl]-6-(4-methylphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxamide
CID 46364958
3-(4-fluorophenyl)-6-(4-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 22548747
2-(3,4-dimethoxyphenyl)-N-octylquinoline-4-carboxamide
CID 3664969
3-(4-ethylphenyl)-6-(2-methoxyphenyl)-N-[(4-methylphenyl)methyl]-2H-pyrazolo[3,4-b]pyridine-4-carboxamide
CID 46364779
3-(4-ethylphenyl)-6-(2,4,5-trimethoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 22548922
3-(4-bromophenyl)-6-(2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-2H-pyrazolo[3,4-b]pyridine-4-carboxamide
CID 46364900

Frequently Asked Questions

What is the IUPAC name of N-butyl-6-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxamide?
The IUPAC name of N-butyl-6-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxamide (CID 46364827) is N-butyl-6-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxamide.
What is the SMILES notation for N-butyl-6-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxamide?
The canonical SMILES for N-butyl-6-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxamide is CCCCNC(=O)c1cc(-c2ccc(OC)c(OC)c2)nc2n[nH]c(-c3ccc(F)cc3)c12.
What is the InChIKey of N-butyl-6-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxamide?
The InChIKey is XNVHPKHGDKPANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O3/c1-4-5-12-27-25(31)18-14-19(16-8-11-20(32-2)21(13-16)33-3)28-24-22(18)23(29-30-24)15-6-9-17(26)10-7-15/h6-11,13-14H,4-5,12H2,1-3H3,(H,27,31)(H,28,29,30).
What are the key properties of N-butyl-6-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxamide?
N-butyl-6-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxamide has a molecular weight of 448.50 g/mol, XLogP of 4.98, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-6-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 46364827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).