3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(3-methoxypiperidin-1-yl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid

C28H34FN5O3 — CID 126742439

IUPAC3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(3-methoxypiperidin-1-yl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid
SMILESCOC1CCCN(C2CCN(c3cc(C(=O)O)nc4c3c(C3CCC3)nn4-c3ccc(F)cc3)CC2)C1
InChIInChI=1S/C28H34FN5O3/c1-37-22-6-3-13-33(17-22)20-11-14-32(15-12-20)24-16-23(28(35)36)30-27-25(24)26(18-4-2-5-18)31-34(27)21-9-7-19(29)8-10-21/h7-10,16,18,20,22H,2-6,11-15,17H2,1H3,(H,35,36)
InChIKeyDGYOFHGYEOOFKX-UHFFFAOYSA-N
MW507.61 g/mol
LogP4.60
Rot. Bonds6

About 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(3-methoxypiperidin-1-yl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid

3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(3-methoxypiperidin-1-yl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid (PubChem CID 126742439) has the molecular formula C28H34FN5O3 and a molecular weight of 507.61 g/mol. Its IUPAC name is 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(3-methoxypiperidin-1-yl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(3-methoxypiperidin-1-yl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid
PubChem CID126742439
Molecular FormulaC28H34FN5O3
Molecular Weight507.61 g/mol
Exact Mass507.26
IUPAC Name3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(3-methoxypiperidin-1-yl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid
SMILESCOC1CCCN(C2CCN(c3cc(C(=O)O)nc4c3c(C3CCC3)nn4-c3ccc(F)cc3)CC2)C1
InChIInChI=1S/C28H34FN5O3/c1-37-22-6-3-13-33(17-22)20-11-14-32(15-12-20)24-16-23(28(35)36)30-27-25(24)26(18-4-2-5-18)31-34(27)21-9-7-19(29)8-10-21/h7-10,16,18,20,22H,2-6,11-15,17H2,1H3,(H,35,36)
InChIKeyDGYOFHGYEOOFKX-UHFFFAOYSA-N
XLogP4.60
TPSA83.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.61
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-Fluorophenyl)-3-isopropyl-6-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 25247546
2-Methyl-3-(2-methyl-3-(trifluoromethyl)benzyl)-5-morpholinopyrazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 56927258
6-Ethyl-1-(4-fluorophenyl)-3-pentan-3-yl-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 146036004
1-(4-Fluorophenyl)-6-methyl-3-pentan-3-ylpyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 155569383
4-[4-(Diethylamino)phenyl]-1-phenyl-3-pyridin-3-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 57328408
4-[4-(Dimethylamino)phenyl]-1-phenyl-3-pyridin-3-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 57328412
1,4-Diphenyl-3-pyridin-3-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 57328488
6-Cyclopropyl-1-(4-fluorophenyl)-3-isopropyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 25247557
1-Cyclohexyl-3-methyl-4-(4-morpholin-4-ylphenyl)pyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126741501
3-Cyclobutyl-4-[4-[2-methoxyethyl(methyl)amino]phenyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126741509
3-(1-Methylcyclobutyl)-4-(4-morpholin-4-ylphenyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126741913
1-Cyclopropyl-3-methyl-4-(4-morpholin-4-ylphenyl)pyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126742013

Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(3-methoxypiperidin-1-yl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid?
The IUPAC name of 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(3-methoxypiperidin-1-yl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid (CID 126742439) is 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(3-methoxypiperidin-1-yl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid.
What is the SMILES notation for 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(3-methoxypiperidin-1-yl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid?
The canonical SMILES for 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(3-methoxypiperidin-1-yl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid is COC1CCCN(C2CCN(c3cc(C(=O)O)nc4c3c(C3CCC3)nn4-c3ccc(F)cc3)CC2)C1.
What is the InChIKey of 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(3-methoxypiperidin-1-yl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid?
The InChIKey is DGYOFHGYEOOFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN5O3/c1-37-22-6-3-13-33(17-22)20-11-14-32(15-12-20)24-16-23(28(35)36)30-27-25(24)26(18-4-2-5-18)31-34(27)21-9-7-19(29)8-10-21/h7-10,16,18,20,22H,2-6,11-15,17H2,1H3,(H,35,36).
What are the key properties of 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(3-methoxypiperidin-1-yl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid?
3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(3-methoxypiperidin-1-yl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid has a molecular weight of 507.61 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(3-methoxypiperidin-1-yl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 126742439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).