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

C27H21F2N7O2S — CID 159895919

About 5-[4-fluoro-3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-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]pyridin-3-amine (PubChem CID 159895919) has the molecular formula C27H21F2N7O2S and a molecular weight of 545.58 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]pyridin-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]pyridin-3-amine
• PubChem CID: 159895919
• Molecular Formula: C27H21F2N7O2S
• Molecular Weight: 545.58 g/mol
• Exact Mass: 545.14
• 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]pyridin-3-amine
• SMILES: CS(=O)(=O)CCc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(N)c6)c(F)c45)nc23)c1
• InChI: InChI=1S/C27H21F2N7O2S/c1-39(37,38)6-5-14-7-15(9-17(28)8-14)19-3-2-4-20-25(19)34-27(33-20)26-22-21(35-36-26)13-32-24(23(22)29)16-10-18(30)12-31-11-16/h2-4,7-13H,5-6,30H2,1H3,(H,33,34)(H,35,36)
• InChIKey: NVINFXONCHOMOV-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 143.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.58
LogP ≤ 5	4.68
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]pyridin-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]pyridin-3-amine (CID 159895919) is 5-[4-fluoro-3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-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]pyridin-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]pyridin-3-amine is CS(=O)(=O)CCc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(N)c6)c(F)c45)nc23)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]pyridin-3-amine?

The InChIKey is NVINFXONCHOMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F2N7O2S/c1-39(37,38)6-5-14-7-15(9-17(28)8-14)19-3-2-4-20-25(19)34-27(33-20)26-22-21(35-36-26)13-32-24(23(22)29)16-10-18(30)12-31-11-16/h2-4,7-13H,5-6,30H2,1H3,(H,33,34)(H,35,36).

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]pyridin-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]pyridin-3-amine has a molecular weight of 545.58 g/mol, XLogP of 4.68, 6 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]pyridin-3-amine is sourced from PubChem (CID 159895919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).