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

C23H28ClN5O — CID 122442650

IUPAC4-chloro-3-methyl-1-(1-methylpiperidin-4-yl)-N-(4-propan-2-ylphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1nn(C2CCN(C)CC2)c2ncc(C(=O)Nc3ccc(C(C)C)cc3)c(Cl)c12
InChIInChI=1S/C23H28ClN5O/c1-14(2)16-5-7-17(8-6-16)26-23(30)19-13-25-22-20(21(19)24)15(3)27-29(22)18-9-11-28(4)12-10-18/h5-8,13-14,18H,9-12H2,1-4H3,(H,26,30)
InChIKeyGAKVHOVEBOFSGM-UHFFFAOYSA-N
MW425.96 g/mol
LogP5.04
Rot. Bonds4

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

4-chloro-3-methyl-1-(1-methylpiperidin-4-yl)-N-(4-propan-2-ylphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 122442650) has the molecular formula C23H28ClN5O and a molecular weight of 425.96 g/mol. Its IUPAC name is 4-chloro-3-methyl-1-(1-methylpiperidin-4-yl)-N-(4-propan-2-ylphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name4-chloro-3-methyl-1-(1-methylpiperidin-4-yl)-N-(4-propan-2-ylphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID122442650
Molecular FormulaC23H28ClN5O
Molecular Weight425.96 g/mol
Exact Mass425.20
IUPAC Name4-chloro-3-methyl-1-(1-methylpiperidin-4-yl)-N-(4-propan-2-ylphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1nn(C2CCN(C)CC2)c2ncc(C(=O)Nc3ccc(C(C)C)cc3)c(Cl)c12
InChIInChI=1S/C23H28ClN5O/c1-14(2)16-5-7-17(8-6-16)26-23(30)19-13-25-22-20(21(19)24)15(3)27-29(22)18-9-11-28(4)12-10-18/h5-8,13-14,18H,9-12H2,1-4H3,(H,26,30)
InChIKeyGAKVHOVEBOFSGM-UHFFFAOYSA-N
XLogP5.04
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.96
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-methyl-1-(1-methylpiperidin-4-yl)-N-(4-propan-2-ylphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of 4-chloro-3-methyl-1-(1-methylpiperidin-4-yl)-N-(4-propan-2-ylphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide (CID 122442650) is 4-chloro-3-methyl-1-(1-methylpiperidin-4-yl)-N-(4-propan-2-ylphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for 4-chloro-3-methyl-1-(1-methylpiperidin-4-yl)-N-(4-propan-2-ylphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for 4-chloro-3-methyl-1-(1-methylpiperidin-4-yl)-N-(4-propan-2-ylphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide is Cc1nn(C2CCN(C)CC2)c2ncc(C(=O)Nc3ccc(C(C)C)cc3)c(Cl)c12.
What is the InChIKey of 4-chloro-3-methyl-1-(1-methylpiperidin-4-yl)-N-(4-propan-2-ylphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is GAKVHOVEBOFSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN5O/c1-14(2)16-5-7-17(8-6-16)26-23(30)19-13-25-22-20(21(19)24)15(3)27-29(22)18-9-11-28(4)12-10-18/h5-8,13-14,18H,9-12H2,1-4H3,(H,26,30).
What are the key properties of 4-chloro-3-methyl-1-(1-methylpiperidin-4-yl)-N-(4-propan-2-ylphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide?
4-chloro-3-methyl-1-(1-methylpiperidin-4-yl)-N-(4-propan-2-ylphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 425.96 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-methyl-1-(1-methylpiperidin-4-yl)-N-(4-propan-2-ylphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 122442650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).