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

C31H21FN8 — CID 145033206

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

5-[4-fluoro-3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-(1-phenylethenyl)pyridin-3-amine (PubChem CID 145033206) has the molecular formula C31H21FN8 and a molecular weight of 524.56 g/mol. Its IUPAC name is 5-[4-fluoro-3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-(1-phenylethenyl)pyridin-3-amine.

Molecular Properties

• Compound Name: 5-[4-fluoro-3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-(1-phenylethenyl)pyridin-3-amine
• PubChem CID: 145033206
• Molecular Formula: C31H21FN8
• Molecular Weight: 524.56 g/mol
• Exact Mass: 524.19
• IUPAC Name: 5-[4-fluoro-3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-(1-phenylethenyl)pyridin-3-amine
• SMILES: C=C(Nc1cncc(-c2ncc3[nH]nc(-c4nc5c(-c6ccccn6)cccc5[nH]4)c3c2F)c1)c1ccccc1
• InChI: InChI=1S/C31H21FN8/c1-18(19-8-3-2-4-9-19)36-21-14-20(15-33-16-21)28-27(32)26-25(17-35-28)39-40-30(26)31-37-24-12-7-10-22(29(24)38-31)23-11-5-6-13-34-23/h2-17,36H,1H2,(H,37,38)(H,39,40)
• InChIKey: DEWSWWSTVNIUGV-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 108.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.56
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-[4-fluoro-3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-(1-phenylethenyl)pyridin-3-amine (CID 145033206) is 5-[4-fluoro-3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-(1-phenylethenyl)pyridin-3-amine.

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

The canonical SMILES for 5-[4-fluoro-3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-(1-phenylethenyl)pyridin-3-amine is C=C(Nc1cncc(-c2ncc3[nH]nc(-c4nc5c(-c6ccccn6)cccc5[nH]4)c3c2F)c1)c1ccccc1.

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

The InChIKey is DEWSWWSTVNIUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21FN8/c1-18(19-8-3-2-4-9-19)36-21-14-20(15-33-16-21)28-27(32)26-25(17-35-28)39-40-30(26)31-37-24-12-7-10-22(29(24)38-31)23-11-5-6-13-34-23/h2-17,36H,1H2,(H,37,38)(H,39,40).

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

5-[4-fluoro-3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-(1-phenylethenyl)pyridin-3-amine has a molecular weight of 524.56 g/mol, XLogP of 6.85, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-fluoro-3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-(1-phenylethenyl)pyridin-3-amine is sourced from PubChem (CID 145033206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).