methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-(4-piperazin-1-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylate;molecular hydrogen

C27H35FN6O2 — CID 145290351

IUPACmethyl 3-cyclobutyl-1-(4-fluorophenyl)-4-(4-piperazin-1-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylate;molecular hydrogen
SMILESCOC(=O)c1cc(N2CCC(N3CCNCC3)CC2)c2c(C3CCC3)nn(-c3ccc(F)cc3)c2n1.[H][H]
InChIInChI=1S/C27H33FN6O2.H2/c1-36-27(35)22-17-23(33-13-9-20(10-14-33)32-15-11-29-12-16-32)24-25(18-3-2-4-18)31-34(26(24)30-22)21-7-5-19(28)6-8-21;/h5-8,17-18,20,29H,2-4,9-16H2,1H3;1H
InChIKeyDUFJCMJUVPQPLM-UHFFFAOYSA-N
MW494.62 g/mol
LogP3.73
Rot. Bonds5

About methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-(4-piperazin-1-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylate;molecular hydrogen

methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-(4-piperazin-1-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylate;molecular hydrogen (PubChem CID 145290351) has the molecular formula C27H35FN6O2 and a molecular weight of 494.62 g/mol. Its IUPAC name is methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-(4-piperazin-1-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylate;molecular hydrogen.

Molecular Properties

Compound Namemethyl 3-cyclobutyl-1-(4-fluorophenyl)-4-(4-piperazin-1-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylate;molecular hydrogen
PubChem CID145290351
Molecular FormulaC27H35FN6O2
Molecular Weight494.62 g/mol
Exact Mass494.28
IUPAC Namemethyl 3-cyclobutyl-1-(4-fluorophenyl)-4-(4-piperazin-1-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylate;molecular hydrogen
SMILESCOC(=O)c1cc(N2CCC(N3CCNCC3)CC2)c2c(C3CCC3)nn(-c3ccc(F)cc3)c2n1.[H][H]
InChIInChI=1S/C27H33FN6O2.H2/c1-36-27(35)22-17-23(33-13-9-20(10-14-33)32-15-11-29-12-16-32)24-25(18-3-2-4-18)31-34(26(24)30-22)21-7-5-19(28)6-8-21;/h5-8,17-18,20,29H,2-4,9-16H2,1H3;1H
InChIKeyDUFJCMJUVPQPLM-UHFFFAOYSA-N
XLogP3.73
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.62
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-(4-methoxycarbonylpiperazin-1-yl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate
CID 126742200
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-(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
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
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-phenyl-4-piperidin-1-ylpyrazolo[5,4-b]pyridine-6-carboxylate
CID 126741500
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-4-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126741573
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-piperazin-1-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylate;molecular hydrogen?
The IUPAC name of methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-(4-piperazin-1-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylate;molecular hydrogen (CID 145290351) is methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-(4-piperazin-1-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylate;molecular hydrogen.
What is the SMILES notation for methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-(4-piperazin-1-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylate;molecular hydrogen?
The canonical SMILES for methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-(4-piperazin-1-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylate;molecular hydrogen is COC(=O)c1cc(N2CCC(N3CCNCC3)CC2)c2c(C3CCC3)nn(-c3ccc(F)cc3)c2n1.[H][H].
What is the InChIKey of methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-(4-piperazin-1-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylate;molecular hydrogen?
The InChIKey is DUFJCMJUVPQPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN6O2.H2/c1-36-27(35)22-17-23(33-13-9-20(10-14-33)32-15-11-29-12-16-32)24-25(18-3-2-4-18)31-34(26(24)30-22)21-7-5-19(28)6-8-21;/h5-8,17-18,20,29H,2-4,9-16H2,1H3;1H.
What are the key properties of methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-(4-piperazin-1-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylate;molecular hydrogen?
methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-(4-piperazin-1-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylate;molecular hydrogen has a molecular weight of 494.62 g/mol, XLogP of 3.73, 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-piperazin-1-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylate;molecular hydrogen is sourced from PubChem (CID 145290351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).