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

C28H33FN4O3 — CID 126742585

IUPAC3-cyclobutyl-1-(4-fluorophenyl)-4-[1-(oxan-4-ylmethyl)piperidin-4-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid
SMILESO=C(O)c1cc(C2CCN(CC3CCOCC3)CC2)c2c(C3CCC3)nn(-c3ccc(F)cc3)c2n1
InChIInChI=1S/C28H33FN4O3/c29-21-4-6-22(7-5-21)33-27-25(26(31-33)20-2-1-3-20)23(16-24(30-27)28(34)35)19-8-12-32(13-9-19)17-18-10-14-36-15-11-18/h4-7,16,18-20H,1-3,8-15,17H2,(H,34,35)
InChIKeyURYGVYCQYYCEBY-UHFFFAOYSA-N
MW492.60 g/mol
LogP5.13
Rot. Bonds6

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

3-cyclobutyl-1-(4-fluorophenyl)-4-[1-(oxan-4-ylmethyl)piperidin-4-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid (PubChem CID 126742585) has the molecular formula C28H33FN4O3 and a molecular weight of 492.60 g/mol. Its IUPAC name is 3-cyclobutyl-1-(4-fluorophenyl)-4-[1-(oxan-4-ylmethyl)piperidin-4-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name3-cyclobutyl-1-(4-fluorophenyl)-4-[1-(oxan-4-ylmethyl)piperidin-4-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid
PubChem CID126742585
Molecular FormulaC28H33FN4O3
Molecular Weight492.60 g/mol
Exact Mass492.25
IUPAC Name3-cyclobutyl-1-(4-fluorophenyl)-4-[1-(oxan-4-ylmethyl)piperidin-4-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid
SMILESO=C(O)c1cc(C2CCN(CC3CCOCC3)CC2)c2c(C3CCC3)nn(-c3ccc(F)cc3)c2n1
InChIInChI=1S/C28H33FN4O3/c29-21-4-6-22(7-5-21)33-27-25(26(31-33)20-2-1-3-20)23(16-24(30-27)28(34)35)19-8-12-32(13-9-19)17-18-10-14-36-15-11-18/h4-7,16,18-20H,1-3,8-15,17H2,(H,34,35)
InChIKeyURYGVYCQYYCEBY-UHFFFAOYSA-N
XLogP5.13
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.60
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-cyclobutyl-N-ethylsulfonyl-1-(4-fluorophenyl)-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxamide
CID 126741619
3-cyclobutyl-1-(4-fluorophenyl)-4-(oxan-4-ylmethoxy)pyrazolo[4,3-c]pyridine-6-carboxylic acid
CID 140862942
3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(4-fluoropiperidin-1-yl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126742473
3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126742859
3-cyclobutyl-4-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126743910
3-cyclobutyl-N-ethylsulfonyl-1-(4-fluorophenyl)-4-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxamide
CID 126744363
1-(4-fluorophenyl)-4-(oxan-4-ylmethoxy)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126742566
methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[methyl(oxan-4-yl)amino]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate
CID 126742570
3-cyclobutyl-N-(dimethylsulfamoyl)-1-(4-fluorophenyl)-4-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxamide
CID 126742513
3-cyclobutyl-4-[4-(2-oxa-7-azaspiro[3.4]octan-7-ylmethyl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126742975
3-cyclobutyl-4-(oxolan-2-ylmethylamino)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 129033643
3-cyclobutyl-1-(3-fluoro-4-methylphenyl)-4-(4-morpholin-4-ylphenyl)pyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126742814

Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-1-(4-fluorophenyl)-4-[1-(oxan-4-ylmethyl)piperidin-4-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid?
The IUPAC name of 3-cyclobutyl-1-(4-fluorophenyl)-4-[1-(oxan-4-ylmethyl)piperidin-4-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid (CID 126742585) is 3-cyclobutyl-1-(4-fluorophenyl)-4-[1-(oxan-4-ylmethyl)piperidin-4-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid.
What is the SMILES notation for 3-cyclobutyl-1-(4-fluorophenyl)-4-[1-(oxan-4-ylmethyl)piperidin-4-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid?
The canonical SMILES for 3-cyclobutyl-1-(4-fluorophenyl)-4-[1-(oxan-4-ylmethyl)piperidin-4-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid is O=C(O)c1cc(C2CCN(CC3CCOCC3)CC2)c2c(C3CCC3)nn(-c3ccc(F)cc3)c2n1.
What is the InChIKey of 3-cyclobutyl-1-(4-fluorophenyl)-4-[1-(oxan-4-ylmethyl)piperidin-4-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid?
The InChIKey is URYGVYCQYYCEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN4O3/c29-21-4-6-22(7-5-21)33-27-25(26(31-33)20-2-1-3-20)23(16-24(30-27)28(34)35)19-8-12-32(13-9-19)17-18-10-14-36-15-11-18/h4-7,16,18-20H,1-3,8-15,17H2,(H,34,35).
What are the key properties of 3-cyclobutyl-1-(4-fluorophenyl)-4-[1-(oxan-4-ylmethyl)piperidin-4-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid?
3-cyclobutyl-1-(4-fluorophenyl)-4-[1-(oxan-4-ylmethyl)piperidin-4-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid has a molecular weight of 492.60 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-1-(4-fluorophenyl)-4-[1-(oxan-4-ylmethyl)piperidin-4-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 126742585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).