3-cyclobutyl-1-(4-fluoro-3-methylphenyl)-4-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylic acid

C27H32FN5O3 — CID 126742785

IUPAC3-cyclobutyl-1-(4-fluoro-3-methylphenyl)-4-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylic acid
SMILESCc1cc(-n2nc(C3CCC3)c3c(N4CCC(N5CCOCC5)CC4)cc(C(=O)O)nc32)ccc1F
InChIInChI=1S/C27H32FN5O3/c1-17-15-20(5-6-21(17)28)33-26-24(25(30-33)18-3-2-4-18)23(16-22(29-26)27(34)35)32-9-7-19(8-10-32)31-11-13-36-14-12-31/h5-6,15-16,18-19H,2-4,7-14H2,1H3,(H,34,35)
InChIKeyBUFBAEMZBYWFGY-UHFFFAOYSA-N
MW493.58 g/mol
LogP4.13
Rot. Bonds5

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

3-cyclobutyl-1-(4-fluoro-3-methylphenyl)-4-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylic acid (PubChem CID 126742785) has the molecular formula C27H32FN5O3 and a molecular weight of 493.58 g/mol. Its IUPAC name is 3-cyclobutyl-1-(4-fluoro-3-methylphenyl)-4-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name3-cyclobutyl-1-(4-fluoro-3-methylphenyl)-4-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylic acid
PubChem CID126742785
Molecular FormulaC27H32FN5O3
Molecular Weight493.58 g/mol
Exact Mass493.25
IUPAC Name3-cyclobutyl-1-(4-fluoro-3-methylphenyl)-4-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylic acid
SMILESCc1cc(-n2nc(C3CCC3)c3c(N4CCC(N5CCOCC5)CC4)cc(C(=O)O)nc32)ccc1F
InChIInChI=1S/C27H32FN5O3/c1-17-15-20(5-6-21(17)28)33-26-24(25(30-33)18-3-2-4-18)23(16-22(29-26)27(34)35)32-9-7-19(8-10-32)31-11-13-36-14-12-31/h5-6,15-16,18-19H,2-4,7-14H2,1H3,(H,34,35)
InChIKeyBUFBAEMZBYWFGY-UHFFFAOYSA-N
XLogP4.13
TPSA83.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.58
LogP ≤ 54.13
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-fluoro-3-methylphenyl)-4-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylic acid?
The IUPAC name of 3-cyclobutyl-1-(4-fluoro-3-methylphenyl)-4-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylic acid (CID 126742785) is 3-cyclobutyl-1-(4-fluoro-3-methylphenyl)-4-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylic acid.
What is the SMILES notation for 3-cyclobutyl-1-(4-fluoro-3-methylphenyl)-4-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylic acid?
The canonical SMILES for 3-cyclobutyl-1-(4-fluoro-3-methylphenyl)-4-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylic acid is Cc1cc(-n2nc(C3CCC3)c3c(N4CCC(N5CCOCC5)CC4)cc(C(=O)O)nc32)ccc1F.
What is the InChIKey of 3-cyclobutyl-1-(4-fluoro-3-methylphenyl)-4-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylic acid?
The InChIKey is BUFBAEMZBYWFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN5O3/c1-17-15-20(5-6-21(17)28)33-26-24(25(30-33)18-3-2-4-18)23(16-22(29-26)27(34)35)32-9-7-19(8-10-32)31-11-13-36-14-12-31/h5-6,15-16,18-19H,2-4,7-14H2,1H3,(H,34,35).
What are the key properties of 3-cyclobutyl-1-(4-fluoro-3-methylphenyl)-4-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylic acid?
3-cyclobutyl-1-(4-fluoro-3-methylphenyl)-4-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylic acid has a molecular weight of 493.58 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-1-(4-fluoro-3-methylphenyl)-4-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 126742785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).