3-cyclobutyl-4-[3-fluoropropyl(4-methoxybutyl)amino]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid

C25H31FN4O3 — CID 129030582

IUPAC3-cyclobutyl-4-[3-fluoropropyl(4-methoxybutyl)amino]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
SMILESCOCCCCN(CCCF)c1cc(C(=O)O)nc2c1c(C1CCC1)nn2-c1ccccc1
InChIInChI=1S/C25H31FN4O3/c1-33-16-6-5-14-29(15-8-13-26)21-17-20(25(31)32)27-24-22(21)23(18-9-7-10-18)28-30(24)19-11-3-2-4-12-19/h2-4,11-12,17-18H,5-10,13-16H2,1H3,(H,31,32)
InChIKeyZBWOFXIVGSLPPU-UHFFFAOYSA-N
MW454.55 g/mol
LogP4.98
Rot. Bonds12

About 3-cyclobutyl-4-[3-fluoropropyl(4-methoxybutyl)amino]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid

3-cyclobutyl-4-[3-fluoropropyl(4-methoxybutyl)amino]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid (PubChem CID 129030582) has the molecular formula C25H31FN4O3 and a molecular weight of 454.55 g/mol. Its IUPAC name is 3-cyclobutyl-4-[3-fluoropropyl(4-methoxybutyl)amino]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name3-cyclobutyl-4-[3-fluoropropyl(4-methoxybutyl)amino]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
PubChem CID129030582
Molecular FormulaC25H31FN4O3
Molecular Weight454.55 g/mol
Exact Mass454.24
IUPAC Name3-cyclobutyl-4-[3-fluoropropyl(4-methoxybutyl)amino]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
SMILESCOCCCCN(CCCF)c1cc(C(=O)O)nc2c1c(C1CCC1)nn2-c1ccccc1
InChIInChI=1S/C25H31FN4O3/c1-33-16-6-5-14-29(15-8-13-26)21-17-20(25(31)32)27-24-22(21)23(18-9-7-10-18)28-30(24)19-11-3-2-4-12-19/h2-4,11-12,17-18H,5-10,13-16H2,1H3,(H,31,32)
InChIKeyZBWOFXIVGSLPPU-UHFFFAOYSA-N
XLogP4.98
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-cyclobutyl-4-[4-(3-methoxypropyl)piperazin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126743177
3-cyclobutyl-4-(2-cyclohexylethoxy)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126743204
methyl 3-cyclobutyl-4-[4-fluoro-4-(2-methoxyethoxymethyl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate
CID 126742597
methyl 3-cyclobutyl-1-phenyl-4-piperidin-1-ylpyrazolo[5,4-b]pyridine-6-carboxylate
CID 126741500
3-cyclobutyl-4-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126743375
3-cyclobutyl-4-(4-formylpiperidin-1-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126743494
3-cyclobutyl-4-[4-(2-methoxyethyl)piperidin-1-yl]-N-methylsulfonyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide
CID 126742580
3-cyclobutyl-4-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126743859
ethyl 3-cyclobutyl-4-[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate
CID 126741549
3-cyclobutyl-4-[4-[(3-methoxyazetidin-1-yl)methyl]piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126743231
3-cyclobutyl-N-(2-methoxyethylsulfonyl)-4-(4-methoxypiperidin-1-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide
CID 126741831
ethyl 3-cyclobutyl-4-[6-(3-methoxypropylamino)-3-pyridinyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate
CID 126741547

Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-4-[3-fluoropropyl(4-methoxybutyl)amino]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
The IUPAC name of 3-cyclobutyl-4-[3-fluoropropyl(4-methoxybutyl)amino]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid (CID 129030582) is 3-cyclobutyl-4-[3-fluoropropyl(4-methoxybutyl)amino]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid.
What is the SMILES notation for 3-cyclobutyl-4-[3-fluoropropyl(4-methoxybutyl)amino]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
The canonical SMILES for 3-cyclobutyl-4-[3-fluoropropyl(4-methoxybutyl)amino]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid is COCCCCN(CCCF)c1cc(C(=O)O)nc2c1c(C1CCC1)nn2-c1ccccc1.
What is the InChIKey of 3-cyclobutyl-4-[3-fluoropropyl(4-methoxybutyl)amino]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
The InChIKey is ZBWOFXIVGSLPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O3/c1-33-16-6-5-14-29(15-8-13-26)21-17-20(25(31)32)27-24-22(21)23(18-9-7-10-18)28-30(24)19-11-3-2-4-12-19/h2-4,11-12,17-18H,5-10,13-16H2,1H3,(H,31,32).
What are the key properties of 3-cyclobutyl-4-[3-fluoropropyl(4-methoxybutyl)amino]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
3-cyclobutyl-4-[3-fluoropropyl(4-methoxybutyl)amino]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid has a molecular weight of 454.55 g/mol, XLogP of 4.98, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-4-[3-fluoropropyl(4-methoxybutyl)amino]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 129030582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).