N-[[3-[2-[5-[6-(3-aminoazetidin-1-yl)pyrazin-2-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide

C29H26FN9O2S — CID 137040890

About N-[[3-[2-[5-[6-(3-aminoazetidin-1-yl)pyrazin-2-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide

N-[[3-[2-[5-[6-(3-aminoazetidin-1-yl)pyrazin-2-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide (PubChem CID 137040890) has the molecular formula C29H26FN9O2S and a molecular weight of 583.65 g/mol. Its IUPAC name is N-[[3-[2-[5-[6-(3-aminoazetidin-1-yl)pyrazin-2-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[[3-[2-[5-[6-(3-aminoazetidin-1-yl)pyrazin-2-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide
• PubChem CID: 137040890
• Molecular Formula: C29H26FN9O2S
• Molecular Weight: 583.65 g/mol
• Exact Mass: 583.19
• IUPAC Name: N-[[3-[2-[5-[6-(3-aminoazetidin-1-yl)pyrazin-2-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide
• SMILES: CS(=O)(=O)NCc1cc(F)cc(-c2cccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(N7CC(N)C7)n6)cc45)cc23)c1
• InChI: InChI=1S/C29H26FN9O2S/c1-42(40,41)34-10-16-5-17(7-19(30)6-16)21-3-2-4-24-22(21)9-25(35-24)28-23-8-18(11-33-29(23)38-37-28)26-12-32-13-27(36-26)39-14-20(31)15-39/h2-9,11-13,20,34-35H,10,14-15,31H2,1H3,(H,33,37,38)
• InChIKey: FJAVFDJUWSRQIQ-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 158.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.65
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-[5-[6-(3-aminoazetidin-1-yl)pyrazin-2-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide?

The IUPAC name of N-[[3-[2-[5-[6-(3-aminoazetidin-1-yl)pyrazin-2-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide (CID 137040890) is N-[[3-[2-[5-[6-(3-aminoazetidin-1-yl)pyrazin-2-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide.

What is the SMILES notation for N-[[3-[2-[5-[6-(3-aminoazetidin-1-yl)pyrazin-2-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide?

The canonical SMILES for N-[[3-[2-[5-[6-(3-aminoazetidin-1-yl)pyrazin-2-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide is CS(=O)(=O)NCc1cc(F)cc(-c2cccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(N7CC(N)C7)n6)cc45)cc23)c1.

What is the InChIKey of N-[[3-[2-[5-[6-(3-aminoazetidin-1-yl)pyrazin-2-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide?

The InChIKey is FJAVFDJUWSRQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN9O2S/c1-42(40,41)34-10-16-5-17(7-19(30)6-16)21-3-2-4-24-22(21)9-25(35-24)28-23-8-18(11-33-29(23)38-37-28)26-12-32-13-27(36-26)39-14-20(31)15-39/h2-9,11-13,20,34-35H,10,14-15,31H2,1H3,(H,33,37,38).

What are the key properties of N-[[3-[2-[5-[6-(3-aminoazetidin-1-yl)pyrazin-2-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide?

N-[[3-[2-[5-[6-(3-aminoazetidin-1-yl)pyrazin-2-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide has a molecular weight of 583.65 g/mol, XLogP of 3.57, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[2-[5-[6-(3-aminoazetidin-1-yl)pyrazin-2-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide is sourced from PubChem (CID 137040890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).