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

C28H34FN5O3 — CID 126741815

IUPAC3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(1-morpholin-4-ylethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid
SMILESCC(C1CCN(c2cc(C(=O)O)nc3c2c(C2CCC2)nn3-c2ccc(F)cc2)CC1)N1CCOCC1
InChIInChI=1S/C28H34FN5O3/c1-18(32-13-15-37-16-14-32)19-9-11-33(12-10-19)24-17-23(28(35)36)30-27-25(24)26(20-3-2-4-20)31-34(27)22-7-5-21(29)6-8-22/h5-8,17-20H,2-4,9-16H2,1H3,(H,35,36)
InChIKeyHTFYIDYNTKSFBY-UHFFFAOYSA-N
MW507.61 g/mol
LogP4.46
Rot. Bonds6

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

3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(1-morpholin-4-ylethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid (PubChem CID 126741815) 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-(1-morpholin-4-ylethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(1-morpholin-4-ylethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid
PubChem CID126741815
Molecular FormulaC28H34FN5O3
Molecular Weight507.61 g/mol
Exact Mass507.26
IUPAC Name3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(1-morpholin-4-ylethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid
SMILESCC(C1CCN(c2cc(C(=O)O)nc3c2c(C2CCC2)nn3-c2ccc(F)cc2)CC1)N1CCOCC1
InChIInChI=1S/C28H34FN5O3/c1-18(32-13-15-37-16-14-32)19-9-11-33(12-10-19)24-17-23(28(35)36)30-27-25(24)26(20-3-2-4-20)31-34(27)22-7-5-21(29)6-8-22/h5-8,17-20H,2-4,9-16H2,1H3,(H,35,36)
InChIKeyHTFYIDYNTKSFBY-UHFFFAOYSA-N
XLogP4.46
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 ≤ 54.46
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-(1-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-(1-morpholin-4-ylethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid (CID 126741815) is 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(1-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-(1-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-(1-morpholin-4-ylethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid is CC(C1CCN(c2cc(C(=O)O)nc3c2c(C2CCC2)nn3-c2ccc(F)cc2)CC1)N1CCOCC1.
What is the InChIKey of 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(1-morpholin-4-ylethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid?
The InChIKey is HTFYIDYNTKSFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN5O3/c1-18(32-13-15-37-16-14-32)19-9-11-33(12-10-19)24-17-23(28(35)36)30-27-25(24)26(20-3-2-4-20)31-34(27)22-7-5-21(29)6-8-22/h5-8,17-20H,2-4,9-16H2,1H3,(H,35,36).
What are the key properties of 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(1-morpholin-4-ylethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid?
3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(1-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, 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-(1-morpholin-4-ylethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 126741815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).