1-(1-benzylpiperidin-4-yl)-4-chloro-N-(4-chlorophenyl)-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide

C26H25Cl2N5O — CID 122442891

IUPAC1-(1-benzylpiperidin-4-yl)-4-chloro-N-(4-chlorophenyl)-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1nn(C2CCN(Cc3ccccc3)CC2)c2ncc(C(=O)Nc3ccc(Cl)cc3)c(Cl)c12
InChIInChI=1S/C26H25Cl2N5O/c1-17-23-24(28)22(26(34)30-20-9-7-19(27)8-10-20)15-29-25(23)33(31-17)21-11-13-32(14-12-21)16-18-5-3-2-4-6-18/h2-10,15,21H,11-14,16H2,1H3,(H,30,34)
InChIKeyQVSUXUFIGRNBLM-UHFFFAOYSA-N
MW494.43 g/mol
LogP6.14
Rot. Bonds5

About 1-(1-benzylpiperidin-4-yl)-4-chloro-N-(4-chlorophenyl)-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide

1-(1-benzylpiperidin-4-yl)-4-chloro-N-(4-chlorophenyl)-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 122442891) has the molecular formula C26H25Cl2N5O and a molecular weight of 494.43 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-4-chloro-N-(4-chlorophenyl)-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-4-chloro-N-(4-chlorophenyl)-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID122442891
Molecular FormulaC26H25Cl2N5O
Molecular Weight494.43 g/mol
Exact Mass493.14
IUPAC Name1-(1-benzylpiperidin-4-yl)-4-chloro-N-(4-chlorophenyl)-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1nn(C2CCN(Cc3ccccc3)CC2)c2ncc(C(=O)Nc3ccc(Cl)cc3)c(Cl)c12
InChIInChI=1S/C26H25Cl2N5O/c1-17-23-24(28)22(26(34)30-20-9-7-19(27)8-10-20)15-29-25(23)33(31-17)21-11-13-32(14-12-21)16-18-5-3-2-4-6-18/h2-10,15,21H,11-14,16H2,1H3,(H,30,34)
InChIKeyQVSUXUFIGRNBLM-UHFFFAOYSA-N
XLogP6.14
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.43
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-4-chloro-N-(4-chlorophenyl)-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-4-chloro-N-(4-chlorophenyl)-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide (CID 122442891) is 1-(1-benzylpiperidin-4-yl)-4-chloro-N-(4-chlorophenyl)-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-4-chloro-N-(4-chlorophenyl)-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-4-chloro-N-(4-chlorophenyl)-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide is Cc1nn(C2CCN(Cc3ccccc3)CC2)c2ncc(C(=O)Nc3ccc(Cl)cc3)c(Cl)c12.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-4-chloro-N-(4-chlorophenyl)-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is QVSUXUFIGRNBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2N5O/c1-17-23-24(28)22(26(34)30-20-9-7-19(27)8-10-20)15-29-25(23)33(31-17)21-11-13-32(14-12-21)16-18-5-3-2-4-6-18/h2-10,15,21H,11-14,16H2,1H3,(H,30,34).
What are the key properties of 1-(1-benzylpiperidin-4-yl)-4-chloro-N-(4-chlorophenyl)-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide?
1-(1-benzylpiperidin-4-yl)-4-chloro-N-(4-chlorophenyl)-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 494.43 g/mol, XLogP of 6.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-4-chloro-N-(4-chlorophenyl)-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 122442891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).