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

C29H35FN6O4 — CID 126742200

IUPACmethyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(4-methoxycarbonylpiperazin-1-yl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate
SMILESCOC(=O)c1cc(N2CCC(N3CCN(C(=O)OC)CC3)CC2)c2c(C3CCC3)nn(-c3ccc(F)cc3)c2n1
InChIInChI=1S/C29H35FN6O4/c1-39-28(37)23-18-24(34-12-10-21(11-13-34)33-14-16-35(17-15-33)29(38)40-2)25-26(19-4-3-5-19)32-36(27(25)31-23)22-8-6-20(30)7-9-22/h6-9,18-19,21H,3-5,10-17H2,1-2H3
InChIKeyJSCVZAWYVAUWAF-UHFFFAOYSA-N
MW550.64 g/mol
LogP3.97
Rot. Bonds5

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

methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(4-methoxycarbonylpiperazin-1-yl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate (PubChem CID 126742200) has the molecular formula C29H35FN6O4 and a molecular weight of 550.64 g/mol. Its IUPAC name is methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(4-methoxycarbonylpiperazin-1-yl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(4-methoxycarbonylpiperazin-1-yl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate
PubChem CID126742200
Molecular FormulaC29H35FN6O4
Molecular Weight550.64 g/mol
Exact Mass550.27
IUPAC Namemethyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(4-methoxycarbonylpiperazin-1-yl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate
SMILESCOC(=O)c1cc(N2CCC(N3CCN(C(=O)OC)CC3)CC2)c2c(C3CCC3)nn(-c3ccc(F)cc3)c2n1
InChIInChI=1S/C29H35FN6O4/c1-39-28(37)23-18-24(34-12-10-21(11-13-34)33-14-16-35(17-15-33)29(38)40-2)25-26(19-4-3-5-19)32-36(27(25)31-23)22-8-6-20(30)7-9-22/h6-9,18-19,21H,3-5,10-17H2,1-2H3
InChIKeyJSCVZAWYVAUWAF-UHFFFAOYSA-N
XLogP3.97
TPSA93.03 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.64
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate
CID 126741878
methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-(4-piperazin-1-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylate;molecular hydrogen
CID 145290351
methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[3-(trifluoromethyl)pyrrolidin-1-yl]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate
CID 126743064
3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(4-fluoropiperidin-1-yl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126742473
3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126742859
methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[methyl(oxan-4-yl)amino]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate
CID 126742570
methyl 3-cyclobutyl-4-(3,9-diazaspiro[5.5]undecan-3-yl)-1-(4-fluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate
CID 126741626
methyl 3-cyclobutyl-1-phenyl-4-piperidin-1-ylpyrazolo[5,4-b]pyridine-6-carboxylate
CID 126741500
3-cyclobutyl-4-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126741573
3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[3-(methyliminomethyl)pyrrolidin-1-yl]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 129023881
3-cyclobutyl-N-(dimethylsulfamoyl)-1-(4-fluorophenyl)-4-[4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxamide
CID 126743444
methyl 4-[4-(2-cyanomorpholin-4-yl)piperidin-1-yl]-3-cyclobutyl-1-(4-methylphenyl)pyrazolo[5,4-b]pyridine-6-carboxylate
CID 145290172

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(4-methoxycarbonylpiperazin-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-methoxycarbonylpiperazin-1-yl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate (CID 126742200) is methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(4-methoxycarbonylpiperazin-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-methoxycarbonylpiperazin-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-methoxycarbonylpiperazin-1-yl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate is COC(=O)c1cc(N2CCC(N3CCN(C(=O)OC)CC3)CC2)c2c(C3CCC3)nn(-c3ccc(F)cc3)c2n1.
What is the InChIKey of methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(4-methoxycarbonylpiperazin-1-yl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate?
The InChIKey is JSCVZAWYVAUWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN6O4/c1-39-28(37)23-18-24(34-12-10-21(11-13-34)33-14-16-35(17-15-33)29(38)40-2)25-26(19-4-3-5-19)32-36(27(25)31-23)22-8-6-20(30)7-9-22/h6-9,18-19,21H,3-5,10-17H2,1-2H3.
What are the key properties of methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(4-methoxycarbonylpiperazin-1-yl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate?
methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(4-methoxycarbonylpiperazin-1-yl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate has a molecular weight of 550.64 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(4-methoxycarbonylpiperazin-1-yl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 126742200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).