4-[(1-carbamoylpiperidin-4-yl)amino]-N-[[2-(3-chlorophenyl)phenyl]methyl]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide

C28H30ClN7O2 — CID 11685188

About 4-[(1-carbamoylpiperidin-4-yl)amino]-N-[[2-(3-chlorophenyl)phenyl]methyl]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide

4-[(1-carbamoylpiperidin-4-yl)amino]-N-[[2-(3-chlorophenyl)phenyl]methyl]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 11685188) has the molecular formula C28H30ClN7O2 and a molecular weight of 532.05 g/mol. Its IUPAC name is 4-[(1-carbamoylpiperidin-4-yl)amino]-N-[[2-(3-chlorophenyl)phenyl]methyl]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

• Compound Name: 4-[(1-carbamoylpiperidin-4-yl)amino]-N-[[2-(3-chlorophenyl)phenyl]methyl]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide
• PubChem CID: 11685188
• Molecular Formula: C28H30ClN7O2
• Molecular Weight: 532.05 g/mol
• Exact Mass: 531.21
• IUPAC Name: 4-[(1-carbamoylpiperidin-4-yl)amino]-N-[[2-(3-chlorophenyl)phenyl]methyl]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide
• SMILES: CCn1ncc2c(NC3CCN(C(N)=O)CC3)c(C(=O)NCc3ccccc3-c3cccc(Cl)c3)cnc21
• InChI: InChI=1S/C28H30ClN7O2/c1-2-36-26-23(17-33-36)25(34-21-10-12-35(13-11-21)28(30)38)24(16-31-26)27(37)32-15-19-6-3-4-9-22(19)18-7-5-8-20(29)14-18/h3-9,14,16-17,21H,2,10-13,15H2,1H3,(H2,30,38)(H,31,34)(H,32,37)
• InChIKey: VEEXUMMZAMSUEQ-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 118.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.05
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(1-carbamoylpiperidin-4-yl)amino]-N-[[2-(3-chlorophenyl)phenyl]methyl]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide?

The IUPAC name of 4-[(1-carbamoylpiperidin-4-yl)amino]-N-[[2-(3-chlorophenyl)phenyl]methyl]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide (CID 11685188) is 4-[(1-carbamoylpiperidin-4-yl)amino]-N-[[2-(3-chlorophenyl)phenyl]methyl]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide.

What is the SMILES notation for 4-[(1-carbamoylpiperidin-4-yl)amino]-N-[[2-(3-chlorophenyl)phenyl]methyl]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide?

The canonical SMILES for 4-[(1-carbamoylpiperidin-4-yl)amino]-N-[[2-(3-chlorophenyl)phenyl]methyl]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide is CCn1ncc2c(NC3CCN(C(N)=O)CC3)c(C(=O)NCc3ccccc3-c3cccc(Cl)c3)cnc21.

What is the InChIKey of 4-[(1-carbamoylpiperidin-4-yl)amino]-N-[[2-(3-chlorophenyl)phenyl]methyl]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide?

The InChIKey is VEEXUMMZAMSUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN7O2/c1-2-36-26-23(17-33-36)25(34-21-10-12-35(13-11-21)28(30)38)24(16-31-26)27(37)32-15-19-6-3-4-9-22(19)18-7-5-8-20(29)14-18/h3-9,14,16-17,21H,2,10-13,15H2,1H3,(H2,30,38)(H,31,34)(H,32,37).

What are the key properties of 4-[(1-carbamoylpiperidin-4-yl)amino]-N-[[2-(3-chlorophenyl)phenyl]methyl]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide?

4-[(1-carbamoylpiperidin-4-yl)amino]-N-[[2-(3-chlorophenyl)phenyl]methyl]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 532.05 g/mol, XLogP of 4.66, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1-carbamoylpiperidin-4-yl)amino]-N-[[2-(3-chlorophenyl)phenyl]methyl]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 11685188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).