3-cyclobutyl-1-(3-fluoro-4-methylphenyl)-4-(4-morpholin-4-ylphenyl)pyrazolo[5,4-b]pyridine-6-carboxylic acid

C28H27FN4O3 — CID 126742814

IUPAC3-cyclobutyl-1-(3-fluoro-4-methylphenyl)-4-(4-morpholin-4-ylphenyl)pyrazolo[5,4-b]pyridine-6-carboxylic acid
SMILESCc1ccc(-n2nc(C3CCC3)c3c(-c4ccc(N5CCOCC5)cc4)cc(C(=O)O)nc32)cc1F
InChIInChI=1S/C28H27FN4O3/c1-17-5-8-21(15-23(17)29)33-27-25(26(31-33)19-3-2-4-19)22(16-24(30-27)28(34)35)18-6-9-20(10-7-18)32-11-13-36-14-12-32/h5-10,15-16,19H,2-4,11-14H2,1H3,(H,34,35)
InChIKeyHHCGGWHVILONMH-UHFFFAOYSA-N
MW486.55 g/mol
LogP5.34
Rot. Bonds5

About 3-cyclobutyl-1-(3-fluoro-4-methylphenyl)-4-(4-morpholin-4-ylphenyl)pyrazolo[5,4-b]pyridine-6-carboxylic acid

3-cyclobutyl-1-(3-fluoro-4-methylphenyl)-4-(4-morpholin-4-ylphenyl)pyrazolo[5,4-b]pyridine-6-carboxylic acid (PubChem CID 126742814) has the molecular formula C28H27FN4O3 and a molecular weight of 486.55 g/mol. Its IUPAC name is 3-cyclobutyl-1-(3-fluoro-4-methylphenyl)-4-(4-morpholin-4-ylphenyl)pyrazolo[5,4-b]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name3-cyclobutyl-1-(3-fluoro-4-methylphenyl)-4-(4-morpholin-4-ylphenyl)pyrazolo[5,4-b]pyridine-6-carboxylic acid
PubChem CID126742814
Molecular FormulaC28H27FN4O3
Molecular Weight486.55 g/mol
Exact Mass486.21
IUPAC Name3-cyclobutyl-1-(3-fluoro-4-methylphenyl)-4-(4-morpholin-4-ylphenyl)pyrazolo[5,4-b]pyridine-6-carboxylic acid
SMILESCc1ccc(-n2nc(C3CCC3)c3c(-c4ccc(N5CCOCC5)cc4)cc(C(=O)O)nc32)cc1F
InChIInChI=1S/C28H27FN4O3/c1-17-5-8-21(15-23(17)29)33-27-25(26(31-33)19-3-2-4-19)22(16-24(30-27)28(34)35)18-6-9-20(10-7-18)32-11-13-36-14-12-32/h5-10,15-16,19H,2-4,11-14H2,1H3,(H,34,35)
InChIKeyHHCGGWHVILONMH-UHFFFAOYSA-N
XLogP5.34
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.55
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[8-Morpholin-4-yl-2-(3-quinolin-2-ylcyclobutyl)imidazo[1,2-b]pyridazin-3-yl]benzoic acid
CID 117728416
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
6-[4-(Dimethylamino)phenyl]-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600254
4-[8-morpholin-4-yl-2-[(E)-2-pyridin-2-ylethenyl]imidazo[1,2-b]pyridazin-3-yl]benzoic acid
CID 117728419
2-fluoro-4-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-b]pyridazin-3-yl]benzoic acid
CID 117728820
4-[8-Morpholin-4-yl-2-[2-[6-(trifluoromethyl)pyridin-2-yl]ethynyl]imidazo[1,2-b]pyridazin-3-yl]benzoic acid
CID 117729094
4-[7-(Dipropylamino)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]benzoic acid
CID 44347078
4-(4-acetamidophenyl)-3-(4-methylphenyl)-2H-pyrazolo[3,4-b]pyridine-6-carboxylic acid
CID 155554940
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

Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-1-(3-fluoro-4-methylphenyl)-4-(4-morpholin-4-ylphenyl)pyrazolo[5,4-b]pyridine-6-carboxylic acid?
The IUPAC name of 3-cyclobutyl-1-(3-fluoro-4-methylphenyl)-4-(4-morpholin-4-ylphenyl)pyrazolo[5,4-b]pyridine-6-carboxylic acid (CID 126742814) is 3-cyclobutyl-1-(3-fluoro-4-methylphenyl)-4-(4-morpholin-4-ylphenyl)pyrazolo[5,4-b]pyridine-6-carboxylic acid.
What is the SMILES notation for 3-cyclobutyl-1-(3-fluoro-4-methylphenyl)-4-(4-morpholin-4-ylphenyl)pyrazolo[5,4-b]pyridine-6-carboxylic acid?
The canonical SMILES for 3-cyclobutyl-1-(3-fluoro-4-methylphenyl)-4-(4-morpholin-4-ylphenyl)pyrazolo[5,4-b]pyridine-6-carboxylic acid is Cc1ccc(-n2nc(C3CCC3)c3c(-c4ccc(N5CCOCC5)cc4)cc(C(=O)O)nc32)cc1F.
What is the InChIKey of 3-cyclobutyl-1-(3-fluoro-4-methylphenyl)-4-(4-morpholin-4-ylphenyl)pyrazolo[5,4-b]pyridine-6-carboxylic acid?
The InChIKey is HHCGGWHVILONMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O3/c1-17-5-8-21(15-23(17)29)33-27-25(26(31-33)19-3-2-4-19)22(16-24(30-27)28(34)35)18-6-9-20(10-7-18)32-11-13-36-14-12-32/h5-10,15-16,19H,2-4,11-14H2,1H3,(H,34,35).
What are the key properties of 3-cyclobutyl-1-(3-fluoro-4-methylphenyl)-4-(4-morpholin-4-ylphenyl)pyrazolo[5,4-b]pyridine-6-carboxylic acid?
3-cyclobutyl-1-(3-fluoro-4-methylphenyl)-4-(4-morpholin-4-ylphenyl)pyrazolo[5,4-b]pyridine-6-carboxylic acid has a molecular weight of 486.55 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-1-(3-fluoro-4-methylphenyl)-4-(4-morpholin-4-ylphenyl)pyrazolo[5,4-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 126742814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).