N-[4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[3.1.1]hept-4-enyl]-2-(3-fluoroazetidin-1-yl)acetamide

C28H35FN8O — CID 139310689

About N-[4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[3.1.1]hept-4-enyl]-2-(3-fluoroazetidin-1-yl)acetamide

N-[4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[3.1.1]hept-4-enyl]-2-(3-fluoroazetidin-1-yl)acetamide (PubChem CID 139310689) has the molecular formula C28H35FN8O and a molecular weight of 518.64 g/mol. Its IUPAC name is N-[4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[3.1.1]hept-4-enyl]-2-(3-fluoroazetidin-1-yl)acetamide.

Molecular Properties

• Compound Name: N-[4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[3.1.1]hept-4-enyl]-2-(3-fluoroazetidin-1-yl)acetamide
• PubChem CID: 139310689
• Molecular Formula: C28H35FN8O
• Molecular Weight: 518.64 g/mol
• Exact Mass: 518.29
• IUPAC Name: N-[4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[3.1.1]hept-4-enyl]-2-(3-fluoroazetidin-1-yl)acetamide
• SMILES: Cc1cc(N2CCc3c(c(C)nn3CC3=C4CC(NC(=O)CN5CC(F)C5)(CC3)C4)C2)c2cnn(C)c2n1
• InChI: InChI=1S/C28H35FN8O/c1-17-8-25(22-11-30-34(3)27(22)31-17)36-7-5-24-23(15-36)18(2)33-37(24)12-19-4-6-28(9-20(19)10-28)32-26(38)16-35-13-21(29)14-35/h8,11,21H,4-7,9-10,12-16H2,1-3H3,(H,32,38)
• InChIKey: SVDNLPRUMWBKGN-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 84.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.64
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[3.1.1]hept-4-enyl]-2-(3-fluoroazetidin-1-yl)acetamide?

The IUPAC name of N-[4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[3.1.1]hept-4-enyl]-2-(3-fluoroazetidin-1-yl)acetamide (CID 139310689) is N-[4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[3.1.1]hept-4-enyl]-2-(3-fluoroazetidin-1-yl)acetamide.

What is the SMILES notation for N-[4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[3.1.1]hept-4-enyl]-2-(3-fluoroazetidin-1-yl)acetamide?

The canonical SMILES for N-[4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[3.1.1]hept-4-enyl]-2-(3-fluoroazetidin-1-yl)acetamide is Cc1cc(N2CCc3c(c(C)nn3CC3=C4CC(NC(=O)CN5CC(F)C5)(CC3)C4)C2)c2cnn(C)c2n1.

What is the InChIKey of N-[4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[3.1.1]hept-4-enyl]-2-(3-fluoroazetidin-1-yl)acetamide?

The InChIKey is SVDNLPRUMWBKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN8O/c1-17-8-25(22-11-30-34(3)27(22)31-17)36-7-5-24-23(15-36)18(2)33-37(24)12-19-4-6-28(9-20(19)10-28)32-26(38)16-35-13-21(29)14-35/h8,11,21H,4-7,9-10,12-16H2,1-3H3,(H,32,38).

What are the key properties of N-[4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[3.1.1]hept-4-enyl]-2-(3-fluoroazetidin-1-yl)acetamide?

N-[4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[3.1.1]hept-4-enyl]-2-(3-fluoroazetidin-1-yl)acetamide has a molecular weight of 518.64 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[3.1.1]hept-4-enyl]-2-(3-fluoroazetidin-1-yl)acetamide is sourced from PubChem (CID 139310689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).