methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate

C28H34FN5O3 — CID 126741657

IUPACmethyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate
SMILESCOC(=O)c1cc(N2CCC(N3CCC(O)CC3)CC2)c2c(C3CCC3)nn(-c3ccc(F)cc3)c2n1
InChIInChI=1S/C28H34FN5O3/c1-37-28(36)23-17-24(33-13-9-20(10-14-33)32-15-11-22(35)12-16-32)25-26(18-3-2-4-18)31-34(27(25)30-23)21-7-5-19(29)6-8-21/h5-8,17-18,20,22,35H,2-4,9-16H2,1H3
InChIKeyFHRKJEDGXJKYEI-UHFFFAOYSA-N
MW507.61 g/mol
LogP4.04
Rot. Bonds5

About methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate

methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate (PubChem CID 126741657) has the molecular formula C28H34FN5O3 and a molecular weight of 507.61 g/mol. Its IUPAC name is methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate
PubChem CID126741657
Molecular FormulaC28H34FN5O3
Molecular Weight507.61 g/mol
Exact Mass507.26
IUPAC Namemethyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate
SMILESCOC(=O)c1cc(N2CCC(N3CCC(O)CC3)CC2)c2c(C3CCC3)nn(-c3ccc(F)cc3)c2n1
InChIInChI=1S/C28H34FN5O3/c1-37-28(36)23-17-24(33-13-9-20(10-14-33)32-15-11-22(35)12-16-32)25-26(18-3-2-4-18)31-34(27(25)30-23)21-7-5-19(29)6-8-21/h5-8,17-18,20,22,35H,2-4,9-16H2,1H3
InChIKeyFHRKJEDGXJKYEI-UHFFFAOYSA-N
XLogP4.04
TPSA83.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.61
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate?
The IUPAC name of methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate (CID 126741657) is methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate.
What is the SMILES notation for methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate?
The canonical SMILES for methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate is COC(=O)c1cc(N2CCC(N3CCC(O)CC3)CC2)c2c(C3CCC3)nn(-c3ccc(F)cc3)c2n1.
What is the InChIKey of methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate?
The InChIKey is FHRKJEDGXJKYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN5O3/c1-37-28(36)23-17-24(33-13-9-20(10-14-33)32-15-11-22(35)12-16-32)25-26(18-3-2-4-18)31-34(27(25)30-23)21-7-5-19(29)6-8-21/h5-8,17-18,20,22,35H,2-4,9-16H2,1H3.
What are the key properties of methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate?
methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate has a molecular weight of 507.61 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 126741657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).