N-[2-(4-benzylpiperidin-1-yl)ethyl]-1-(2-chlorophenyl)-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide

C29H32ClN5O — CID 20863964

IUPACN-[2-(4-benzylpiperidin-1-yl)ethyl]-1-(2-chlorophenyl)-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide
SMILESCc1cc(C(=O)NCCN2CCC(Cc3ccccc3)CC2)c2c(C)nn(-c3ccccc3Cl)c2n1
InChIInChI=1S/C29H32ClN5O/c1-20-18-24(27-21(2)33-35(28(27)32-20)26-11-7-6-10-25(26)30)29(36)31-14-17-34-15-12-23(13-16-34)19-22-8-4-3-5-9-22/h3-11,18,23H,12-17,19H2,1-2H3,(H,31,36)
InChIKeyUEYVOSQPQYMOJE-UHFFFAOYSA-N
MW502.06 g/mol
LogP5.38
Rot. Bonds7

About N-[2-(4-benzylpiperidin-1-yl)ethyl]-1-(2-chlorophenyl)-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide

N-[2-(4-benzylpiperidin-1-yl)ethyl]-1-(2-chlorophenyl)-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide (PubChem CID 20863964) has the molecular formula C29H32ClN5O and a molecular weight of 502.06 g/mol. Its IUPAC name is N-[2-(4-benzylpiperidin-1-yl)ethyl]-1-(2-chlorophenyl)-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(4-benzylpiperidin-1-yl)ethyl]-1-(2-chlorophenyl)-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide
PubChem CID20863964
Molecular FormulaC29H32ClN5O
Molecular Weight502.06 g/mol
Exact Mass501.23
IUPAC NameN-[2-(4-benzylpiperidin-1-yl)ethyl]-1-(2-chlorophenyl)-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide
SMILESCc1cc(C(=O)NCCN2CCC(Cc3ccccc3)CC2)c2c(C)nn(-c3ccccc3Cl)c2n1
InChIInChI=1S/C29H32ClN5O/c1-20-18-24(27-21(2)33-35(28(27)32-20)26-11-7-6-10-25(26)30)29(36)31-14-17-34-15-12-23(13-16-34)19-22-8-4-3-5-9-22/h3-11,18,23H,12-17,19H2,1-2H3,(H,31,36)
InChIKeyUEYVOSQPQYMOJE-UHFFFAOYSA-N
XLogP5.38
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.06
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-chlorophenyl)-3,6-dimethyl-N-(2-morpholin-4-ylethyl)pyrazolo[3,4-b]pyridine-4-carboxamide
CID 20863946
1-(2-chlorophenyl)-3,6-dimethyl-N-[(2S)-4-phenylbutan-2-yl]pyrazolo[3,4-b]pyridine-4-carboxamide
CID 92665267
[1-(2-chlorophenyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-4-yl]-pyrrolidin-1-ylmethanone
CID 20863971
1-(2-chlorophenyl)-N-(4-fluorophenyl)-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 20863988
1-(2-chlorophenyl)-N-[(2,5-dimethoxyphenyl)methyl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 20863949
1-(3-chloro-2-methylphenyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 20927998
1-(3-chloro-2-methylphenyl)-3,6-dimethyl-N-[(2S)-2-phenylpropyl]pyrazolo[3,4-b]pyridine-4-carboxamide
CID 92692683
1-[2-(4-benzylpiperidin-1-yl)ethyl]-3-(2,6-dimethyl-4-pyridinyl)urea
CID 11268609
1-(3-chloro-2-methylphenyl)-N-[(2-ethoxyphenyl)methyl]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 20928020
2-(4-benzylpiperidin-1-yl)ethylcarbamic acid
CID 166653471
1-(3-chloro-2-methylphenyl)-3,6-dimethyl-N-(3-propylsulfanylpropyl)pyrazolo[3,4-b]pyridine-4-carboxamide
CID 20928025
3,6-dimethyl-1-phenyl-N-(2-pyrazol-1-ylethyl)pyrazolo[3,4-b]pyridine-4-carboxamide
CID 19588387

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzylpiperidin-1-yl)ethyl]-1-(2-chlorophenyl)-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide?
The IUPAC name of N-[2-(4-benzylpiperidin-1-yl)ethyl]-1-(2-chlorophenyl)-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide (CID 20863964) is N-[2-(4-benzylpiperidin-1-yl)ethyl]-1-(2-chlorophenyl)-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide.
What is the SMILES notation for N-[2-(4-benzylpiperidin-1-yl)ethyl]-1-(2-chlorophenyl)-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide?
The canonical SMILES for N-[2-(4-benzylpiperidin-1-yl)ethyl]-1-(2-chlorophenyl)-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide is Cc1cc(C(=O)NCCN2CCC(Cc3ccccc3)CC2)c2c(C)nn(-c3ccccc3Cl)c2n1.
What is the InChIKey of N-[2-(4-benzylpiperidin-1-yl)ethyl]-1-(2-chlorophenyl)-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide?
The InChIKey is UEYVOSQPQYMOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN5O/c1-20-18-24(27-21(2)33-35(28(27)32-20)26-11-7-6-10-25(26)30)29(36)31-14-17-34-15-12-23(13-16-34)19-22-8-4-3-5-9-22/h3-11,18,23H,12-17,19H2,1-2H3,(H,31,36).
What are the key properties of N-[2-(4-benzylpiperidin-1-yl)ethyl]-1-(2-chlorophenyl)-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide?
N-[2-(4-benzylpiperidin-1-yl)ethyl]-1-(2-chlorophenyl)-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide has a molecular weight of 502.06 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-benzylpiperidin-1-yl)ethyl]-1-(2-chlorophenyl)-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 20863964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).