3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid

C28H34FN5O3 — CID 126741446

IUPAC3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid
SMILESO=C(O)c1cc(N2CCC(CCN3CCOCC3)CC2)c2c(C3CCC3)nn(-c3ccc(F)cc3)c2n1
InChIInChI=1S/C28H34FN5O3/c29-21-4-6-22(7-5-21)34-27-25(26(31-34)20-2-1-3-20)24(18-23(30-27)28(35)36)33-12-9-19(10-13-33)8-11-32-14-16-37-17-15-32/h4-7,18-20H,1-3,8-17H2,(H,35,36)
InChIKeyZGBGBWLVNVZJQF-UHFFFAOYSA-N
MW507.61 g/mol
LogP4.46
Rot. Bonds7

About 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid

3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid (PubChem CID 126741446) 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-(2-morpholin-4-ylethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid
PubChem CID126741446
Molecular FormulaC28H34FN5O3
Molecular Weight507.61 g/mol
Exact Mass507.26
IUPAC Name3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid
SMILESO=C(O)c1cc(N2CCC(CCN3CCOCC3)CC2)c2c(C3CCC3)nn(-c3ccc(F)cc3)c2n1
InChIInChI=1S/C28H34FN5O3/c29-21-4-6-22(7-5-21)34-27-25(26(31-34)20-2-1-3-20)24(18-23(30-27)28(35)36)33-12-9-19(10-13-33)8-11-32-14-16-37-17-15-32/h4-7,18-20H,1-3,8-17H2,(H,35,36)
InChIKeyZGBGBWLVNVZJQF-UHFFFAOYSA-N
XLogP4.46
TPSA83.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.61
LogP ≤ 54.46
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-(2-morpholin-4-ylethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid?
The IUPAC name of 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid (CID 126741446) is 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid.
What is the SMILES notation for 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid?
The canonical SMILES for 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid is O=C(O)c1cc(N2CCC(CCN3CCOCC3)CC2)c2c(C3CCC3)nn(-c3ccc(F)cc3)c2n1.
What is the InChIKey of 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid?
The InChIKey is ZGBGBWLVNVZJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN5O3/c29-21-4-6-22(7-5-21)34-27-25(26(31-34)20-2-1-3-20)24(18-23(30-27)28(35)36)33-12-9-19(10-13-33)8-11-32-14-16-37-17-15-32/h4-7,18-20H,1-3,8-17H2,(H,35,36).
What are the key properties of 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid?
3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid has a molecular weight of 507.61 g/mol, XLogP of 4.46, 7 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-(2-morpholin-4-ylethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 126741446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).