5-[4-fluoro-3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-propan-2-ylpyridin-3-amine

C30H27F2N7O2S — CID 158328360

About 5-[4-fluoro-3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-propan-2-ylpyridin-3-amine

5-[4-fluoro-3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-propan-2-ylpyridin-3-amine (PubChem CID 158328360) has the molecular formula C30H27F2N7O2S and a molecular weight of 587.66 g/mol. Its IUPAC name is 5-[4-fluoro-3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-propan-2-ylpyridin-3-amine.

Molecular Properties

• Compound Name: 5-[4-fluoro-3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-propan-2-ylpyridin-3-amine
• PubChem CID: 158328360
• Molecular Formula: C30H27F2N7O2S
• Molecular Weight: 587.66 g/mol
• Exact Mass: 587.19
• IUPAC Name: 5-[4-fluoro-3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-propan-2-ylpyridin-3-amine
• SMILES: CC(C)Nc1cncc(-c2ncc3[nH]nc(-c4nc5c(-c6cc(F)cc(CCS(C)(=O)=O)c6)cccc5[nH]4)c3c2F)c1
• InChI: InChI=1S/C30H27F2N7O2S/c1-16(2)35-21-12-19(13-33-14-21)27-26(32)25-24(15-34-27)38-39-29(25)30-36-23-6-4-5-22(28(23)37-30)18-9-17(10-20(31)11-18)7-8-42(3,40)41/h4-6,9-16,35H,7-8H2,1-3H3,(H,36,37)(H,38,39)
• InChIKey: GPRRJYXTMUCXKQ-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 129.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.66
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[4-fluoro-3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-propan-2-ylpyridin-3-amine?

The IUPAC name of 5-[4-fluoro-3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-propan-2-ylpyridin-3-amine (CID 158328360) is 5-[4-fluoro-3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-propan-2-ylpyridin-3-amine.

What is the SMILES notation for 5-[4-fluoro-3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-propan-2-ylpyridin-3-amine?

The canonical SMILES for 5-[4-fluoro-3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-propan-2-ylpyridin-3-amine is CC(C)Nc1cncc(-c2ncc3[nH]nc(-c4nc5c(-c6cc(F)cc(CCS(C)(=O)=O)c6)cccc5[nH]4)c3c2F)c1.

What is the InChIKey of 5-[4-fluoro-3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-propan-2-ylpyridin-3-amine?

The InChIKey is GPRRJYXTMUCXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F2N7O2S/c1-16(2)35-21-12-19(13-33-14-21)27-26(32)25-24(15-34-27)38-39-29(25)30-36-23-6-4-5-22(28(23)37-30)18-9-17(10-20(31)11-18)7-8-42(3,40)41/h4-6,9-16,35H,7-8H2,1-3H3,(H,36,37)(H,38,39).

What are the key properties of 5-[4-fluoro-3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-propan-2-ylpyridin-3-amine?

5-[4-fluoro-3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-propan-2-ylpyridin-3-amine has a molecular weight of 587.66 g/mol, XLogP of 5.92, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-fluoro-3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-propan-2-ylpyridin-3-amine is sourced from PubChem (CID 158328360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).