3-cyclobutyl-N-ethylsulfanyl-1-phenyl-4-(4-piperidin-1-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxamide

C29H38N6OS — CID 145290583

IUPAC3-cyclobutyl-N-ethylsulfanyl-1-phenyl-4-(4-piperidin-1-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxamide
SMILESCCSNC(=O)c1cc(N2CCC(N3CCCCC3)CC2)c2c(C3CCC3)nn(-c3ccccc3)c2n1
InChIInChI=1S/C29H38N6OS/c1-2-37-32-29(36)24-20-25(34-18-14-22(15-19-34)33-16-7-4-8-17-33)26-27(21-10-9-11-21)31-35(28(26)30-24)23-12-5-3-6-13-23/h3,5-6,12-13,20-22H,2,4,7-11,14-19H2,1H3,(H,32,36)
InChIKeyFBCIJWNYLTZIAB-UHFFFAOYSA-N
MW518.73 g/mol
LogP5.54
Rot. Bonds7

About 3-cyclobutyl-N-ethylsulfanyl-1-phenyl-4-(4-piperidin-1-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxamide

3-cyclobutyl-N-ethylsulfanyl-1-phenyl-4-(4-piperidin-1-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxamide (PubChem CID 145290583) has the molecular formula C29H38N6OS and a molecular weight of 518.73 g/mol. Its IUPAC name is 3-cyclobutyl-N-ethylsulfanyl-1-phenyl-4-(4-piperidin-1-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name3-cyclobutyl-N-ethylsulfanyl-1-phenyl-4-(4-piperidin-1-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxamide
PubChem CID145290583
Molecular FormulaC29H38N6OS
Molecular Weight518.73 g/mol
Exact Mass518.28
IUPAC Name3-cyclobutyl-N-ethylsulfanyl-1-phenyl-4-(4-piperidin-1-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxamide
SMILESCCSNC(=O)c1cc(N2CCC(N3CCCCC3)CC2)c2c(C3CCC3)nn(-c3ccccc3)c2n1
InChIInChI=1S/C29H38N6OS/c1-2-37-32-29(36)24-20-25(34-18-14-22(15-19-34)33-16-7-4-8-17-33)26-27(21-10-9-11-21)31-35(28(26)30-24)23-12-5-3-6-13-23/h3,5-6,12-13,20-22H,2,4,7-11,14-19H2,1H3,(H,32,36)
InChIKeyFBCIJWNYLTZIAB-UHFFFAOYSA-N
XLogP5.54
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.73
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-cyclobutyl-N-ethylsulfanyl-4-(4-morpholin-4-ylpiperidin-1-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide
CID 155030055
3-cyclobutyl-4-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126741573
3-cyclobutyl-4-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-N-cyclopropylsulfonyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide
CID 126741589
methyl 3-cyclobutyl-1-phenyl-4-piperidin-1-ylpyrazolo[5,4-b]pyridine-6-carboxylate
CID 126741500
3-cyclobutyl-4-(4-formylpiperidin-1-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126743494
3-cyclobutyl-4-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126743859
methyl 3-cyclobutyl-1-phenyl-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate
CID 126741740
3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(4-fluoropiperidin-1-yl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126742473
1-[3-cyclobutyl-4-(4-morpholin-4-ylpiperidin-1-yl)-1-phenylpyrazolo[5,4-b]pyridin-6-yl]-2-morpholin-4-ylsulfonylethanone
CID 158361845
3-cyclobutyl-4-(3-morpholin-4-ylazetidin-1-yl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126743622
3-cyclobutyl-4-[4-(2-methoxyethyl)piperidin-1-yl]-N-methylsulfonyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide
CID 126742580
3-cyclobutyl-1-(3-fluorophenyl)-4-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126742047

Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-N-ethylsulfanyl-1-phenyl-4-(4-piperidin-1-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxamide?
The IUPAC name of 3-cyclobutyl-N-ethylsulfanyl-1-phenyl-4-(4-piperidin-1-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxamide (CID 145290583) is 3-cyclobutyl-N-ethylsulfanyl-1-phenyl-4-(4-piperidin-1-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxamide.
What is the SMILES notation for 3-cyclobutyl-N-ethylsulfanyl-1-phenyl-4-(4-piperidin-1-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxamide?
The canonical SMILES for 3-cyclobutyl-N-ethylsulfanyl-1-phenyl-4-(4-piperidin-1-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxamide is CCSNC(=O)c1cc(N2CCC(N3CCCCC3)CC2)c2c(C3CCC3)nn(-c3ccccc3)c2n1.
What is the InChIKey of 3-cyclobutyl-N-ethylsulfanyl-1-phenyl-4-(4-piperidin-1-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxamide?
The InChIKey is FBCIJWNYLTZIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6OS/c1-2-37-32-29(36)24-20-25(34-18-14-22(15-19-34)33-16-7-4-8-17-33)26-27(21-10-9-11-21)31-35(28(26)30-24)23-12-5-3-6-13-23/h3,5-6,12-13,20-22H,2,4,7-11,14-19H2,1H3,(H,32,36).
What are the key properties of 3-cyclobutyl-N-ethylsulfanyl-1-phenyl-4-(4-piperidin-1-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxamide?
3-cyclobutyl-N-ethylsulfanyl-1-phenyl-4-(4-piperidin-1-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxamide has a molecular weight of 518.73 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-N-ethylsulfanyl-1-phenyl-4-(4-piperidin-1-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxamide is sourced from PubChem (CID 145290583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).