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

C28H34FN5O3 — CID 126742642

IUPAC3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[methyl(oxan-4-yl)amino]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid
SMILESCN(C1CCOCC1)C1CCN(c2cc(C(=O)O)nc3c2c(C2CCC2)nn3-c2ccc(F)cc2)CC1
InChIInChI=1S/C28H34FN5O3/c1-32(21-11-15-37-16-12-21)20-9-13-33(14-10-20)24-17-23(28(35)36)30-27-25(24)26(18-3-2-4-18)31-34(27)22-7-5-19(29)6-8-22/h5-8,17-18,20-21H,2-4,9-16H2,1H3,(H,35,36)
InChIKeyLQRVZPYMYDLDTO-UHFFFAOYSA-N
MW507.61 g/mol
LogP4.60
Rot. Bonds6

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

3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[methyl(oxan-4-yl)amino]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid (PubChem CID 126742642) 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-[methyl(oxan-4-yl)amino]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[methyl(oxan-4-yl)amino]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid
PubChem CID126742642
Molecular FormulaC28H34FN5O3
Molecular Weight507.61 g/mol
Exact Mass507.26
IUPAC Name3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[methyl(oxan-4-yl)amino]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid
SMILESCN(C1CCOCC1)C1CCN(c2cc(C(=O)O)nc3c2c(C2CCC2)nn3-c2ccc(F)cc2)CC1
InChIInChI=1S/C28H34FN5O3/c1-32(21-11-15-37-16-12-21)20-9-13-33(14-10-20)24-17-23(28(35)36)30-27-25(24)26(18-3-2-4-18)31-34(27)22-7-5-19(29)6-8-22/h5-8,17-18,20-21H,2-4,9-16H2,1H3,(H,35,36)
InChIKeyLQRVZPYMYDLDTO-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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Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[methyl(oxan-4-yl)amino]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid?
The IUPAC name of 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[methyl(oxan-4-yl)amino]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid (CID 126742642) is 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[methyl(oxan-4-yl)amino]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid.
What is the SMILES notation for 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[methyl(oxan-4-yl)amino]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid?
The canonical SMILES for 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[methyl(oxan-4-yl)amino]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid is CN(C1CCOCC1)C1CCN(c2cc(C(=O)O)nc3c2c(C2CCC2)nn3-c2ccc(F)cc2)CC1.
What is the InChIKey of 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[methyl(oxan-4-yl)amino]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid?
The InChIKey is LQRVZPYMYDLDTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN5O3/c1-32(21-11-15-37-16-12-21)20-9-13-33(14-10-20)24-17-23(28(35)36)30-27-25(24)26(18-3-2-4-18)31-34(27)22-7-5-19(29)6-8-22/h5-8,17-18,20-21H,2-4,9-16H2,1H3,(H,35,36).
What are the key properties of 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[methyl(oxan-4-yl)amino]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid?
3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[methyl(oxan-4-yl)amino]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-[methyl(oxan-4-yl)amino]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 126742642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).