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

C27H32FN5O3 — CID 126742237

IUPAC3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid
SMILESO=C(O)c1cc(N2CCC(CN3CCOCC3)CC2)c2c(C3CCC3)nn(-c3ccc(F)cc3)c2n1
InChIInChI=1S/C27H32FN5O3/c28-20-4-6-21(7-5-20)33-26-24(25(30-33)19-2-1-3-19)23(16-22(29-26)27(34)35)32-10-8-18(9-11-32)17-31-12-14-36-15-13-31/h4-7,16,18-19H,1-3,8-15,17H2,(H,34,35)
InChIKeyKAPJVFVKDYUNKW-UHFFFAOYSA-N
MW493.58 g/mol
LogP4.07
Rot. Bonds6

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

3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid (PubChem CID 126742237) has the molecular formula C27H32FN5O3 and a molecular weight of 493.58 g/mol. Its IUPAC name is 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid
PubChem CID126742237
Molecular FormulaC27H32FN5O3
Molecular Weight493.58 g/mol
Exact Mass493.25
IUPAC Name3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid
SMILESO=C(O)c1cc(N2CCC(CN3CCOCC3)CC2)c2c(C3CCC3)nn(-c3ccc(F)cc3)c2n1
InChIInChI=1S/C27H32FN5O3/c28-20-4-6-21(7-5-20)33-26-24(25(30-33)19-2-1-3-19)23(16-22(29-26)27(34)35)32-10-8-18(9-11-32)17-31-12-14-36-15-13-31/h4-7,16,18-19H,1-3,8-15,17H2,(H,34,35)
InChIKeyKAPJVFVKDYUNKW-UHFFFAOYSA-N
XLogP4.07
TPSA83.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.58
LogP ≤ 54.07
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-(morpholin-4-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid?
The IUPAC name of 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid (CID 126742237) is 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid.
What is the SMILES notation for 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid?
The canonical SMILES for 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid is O=C(O)c1cc(N2CCC(CN3CCOCC3)CC2)c2c(C3CCC3)nn(-c3ccc(F)cc3)c2n1.
What is the InChIKey of 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid?
The InChIKey is KAPJVFVKDYUNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN5O3/c28-20-4-6-21(7-5-20)33-26-24(25(30-33)19-2-1-3-19)23(16-22(29-26)27(34)35)32-10-8-18(9-11-32)17-31-12-14-36-15-13-31/h4-7,16,18-19H,1-3,8-15,17H2,(H,34,35).
What are the key properties of 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid?
3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid has a molecular weight of 493.58 g/mol, XLogP of 4.07, 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-(morpholin-4-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 126742237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).