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

C26H31FN6O2 — CID 126742092

IUPAC3-cyclobutyl-1-(4-fluorophenyl)-4-(4-piperazin-1-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylic acid
SMILESO=C(O)c1cc(N2CCC(N3CCNCC3)CC2)c2c(C3CCC3)nn(-c3ccc(F)cc3)c2n1
InChIInChI=1S/C26H31FN6O2/c27-18-4-6-20(7-5-18)33-25-23(24(30-33)17-2-1-3-17)22(16-21(29-25)26(34)35)32-12-8-19(9-13-32)31-14-10-28-11-15-31/h4-7,16-17,19,28H,1-3,8-15H2,(H,34,35)
InChIKeyWURRMGOMIJPLOZ-UHFFFAOYSA-N
MW478.57 g/mol
LogP3.40
Rot. Bonds5

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

3-cyclobutyl-1-(4-fluorophenyl)-4-(4-piperazin-1-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylic acid (PubChem CID 126742092) has the molecular formula C26H31FN6O2 and a molecular weight of 478.57 g/mol. Its IUPAC name is 3-cyclobutyl-1-(4-fluorophenyl)-4-(4-piperazin-1-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name3-cyclobutyl-1-(4-fluorophenyl)-4-(4-piperazin-1-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylic acid
PubChem CID126742092
Molecular FormulaC26H31FN6O2
Molecular Weight478.57 g/mol
Exact Mass478.25
IUPAC Name3-cyclobutyl-1-(4-fluorophenyl)-4-(4-piperazin-1-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylic acid
SMILESO=C(O)c1cc(N2CCC(N3CCNCC3)CC2)c2c(C3CCC3)nn(-c3ccc(F)cc3)c2n1
InChIInChI=1S/C26H31FN6O2/c27-18-4-6-20(7-5-18)33-25-23(24(30-33)17-2-1-3-17)22(16-21(29-25)26(34)35)32-12-8-19(9-13-32)31-14-10-28-11-15-31/h4-7,16-17,19,28H,1-3,8-15H2,(H,34,35)
InChIKeyWURRMGOMIJPLOZ-UHFFFAOYSA-N
XLogP3.40
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-1-(4-fluorophenyl)-4-(4-piperazin-1-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylic acid?
The IUPAC name of 3-cyclobutyl-1-(4-fluorophenyl)-4-(4-piperazin-1-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylic acid (CID 126742092) is 3-cyclobutyl-1-(4-fluorophenyl)-4-(4-piperazin-1-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylic acid.
What is the SMILES notation for 3-cyclobutyl-1-(4-fluorophenyl)-4-(4-piperazin-1-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylic acid?
The canonical SMILES for 3-cyclobutyl-1-(4-fluorophenyl)-4-(4-piperazin-1-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylic acid is O=C(O)c1cc(N2CCC(N3CCNCC3)CC2)c2c(C3CCC3)nn(-c3ccc(F)cc3)c2n1.
What is the InChIKey of 3-cyclobutyl-1-(4-fluorophenyl)-4-(4-piperazin-1-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylic acid?
The InChIKey is WURRMGOMIJPLOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN6O2/c27-18-4-6-20(7-5-18)33-25-23(24(30-33)17-2-1-3-17)22(16-21(29-25)26(34)35)32-12-8-19(9-13-32)31-14-10-28-11-15-31/h4-7,16-17,19,28H,1-3,8-15H2,(H,34,35).
What are the key properties of 3-cyclobutyl-1-(4-fluorophenyl)-4-(4-piperazin-1-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylic acid?
3-cyclobutyl-1-(4-fluorophenyl)-4-(4-piperazin-1-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylic acid has a molecular weight of 478.57 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-1-(4-fluorophenyl)-4-(4-piperazin-1-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 126742092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).