1-(1-benzylpiperidin-4-yl)-4-chloro-3-methyl-N-(4-propan-2-ylphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide

C29H32ClN5O — CID 122442700

IUPAC1-(1-benzylpiperidin-4-yl)-4-chloro-3-methyl-N-(4-propan-2-ylphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1nn(C2CCN(Cc3ccccc3)CC2)c2ncc(C(=O)Nc3ccc(C(C)C)cc3)c(Cl)c12
InChIInChI=1S/C29H32ClN5O/c1-19(2)22-9-11-23(12-10-22)32-29(36)25-17-31-28-26(27(25)30)20(3)33-35(28)24-13-15-34(16-14-24)18-21-7-5-4-6-8-21/h4-12,17,19,24H,13-16,18H2,1-3H3,(H,32,36)
InChIKeyXDJDCSRPVJBQLD-UHFFFAOYSA-N
MW502.06 g/mol
LogP6.61
Rot. Bonds6

About 1-(1-benzylpiperidin-4-yl)-4-chloro-3-methyl-N-(4-propan-2-ylphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide

1-(1-benzylpiperidin-4-yl)-4-chloro-3-methyl-N-(4-propan-2-ylphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 122442700) has the molecular formula C29H32ClN5O and a molecular weight of 502.06 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-4-chloro-3-methyl-N-(4-propan-2-ylphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-4-chloro-3-methyl-N-(4-propan-2-ylphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID122442700
Molecular FormulaC29H32ClN5O
Molecular Weight502.06 g/mol
Exact Mass501.23
IUPAC Name1-(1-benzylpiperidin-4-yl)-4-chloro-3-methyl-N-(4-propan-2-ylphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1nn(C2CCN(Cc3ccccc3)CC2)c2ncc(C(=O)Nc3ccc(C(C)C)cc3)c(Cl)c12
InChIInChI=1S/C29H32ClN5O/c1-19(2)22-9-11-23(12-10-22)32-29(36)25-17-31-28-26(27(25)30)20(3)33-35(28)24-13-15-34(16-14-24)18-21-7-5-4-6-8-21/h4-12,17,19,24H,13-16,18H2,1-3H3,(H,32,36)
InChIKeyXDJDCSRPVJBQLD-UHFFFAOYSA-N
XLogP6.61
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.06
LogP ≤ 56.61
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-3-methyl-N-(4-propan-2-ylphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-4-chloro-3-methyl-N-(4-propan-2-ylphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide (CID 122442700) is 1-(1-benzylpiperidin-4-yl)-4-chloro-3-methyl-N-(4-propan-2-ylphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-4-chloro-3-methyl-N-(4-propan-2-ylphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-4-chloro-3-methyl-N-(4-propan-2-ylphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide is Cc1nn(C2CCN(Cc3ccccc3)CC2)c2ncc(C(=O)Nc3ccc(C(C)C)cc3)c(Cl)c12.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-4-chloro-3-methyl-N-(4-propan-2-ylphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is XDJDCSRPVJBQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN5O/c1-19(2)22-9-11-23(12-10-22)32-29(36)25-17-31-28-26(27(25)30)20(3)33-35(28)24-13-15-34(16-14-24)18-21-7-5-4-6-8-21/h4-12,17,19,24H,13-16,18H2,1-3H3,(H,32,36).
What are the key properties of 1-(1-benzylpiperidin-4-yl)-4-chloro-3-methyl-N-(4-propan-2-ylphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide?
1-(1-benzylpiperidin-4-yl)-4-chloro-3-methyl-N-(4-propan-2-ylphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 502.06 g/mol, XLogP of 6.61, 6 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-3-methyl-N-(4-propan-2-ylphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 122442700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).