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

C27H21F2N7 — CID 136942523

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

5-[4-fluoro-3-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-propan-2-ylpyridin-3-amine (PubChem CID 136942523) has the molecular formula C27H21F2N7 and a molecular weight of 481.51 g/mol. Its IUPAC name is 5-[4-fluoro-3-[4-(2-fluorophenyl)-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-(2-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-propan-2-ylpyridin-3-amine
• PubChem CID: 136942523
• Molecular Formula: C27H21F2N7
• Molecular Weight: 481.51 g/mol
• Exact Mass: 481.18
• IUPAC Name: 5-[4-fluoro-3-[4-(2-fluorophenyl)-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(-c6ccccc6F)cccc5[nH]4)c3c2F)c1
• InChI: InChI=1S/C27H21F2N7/c1-14(2)32-16-10-15(11-30-12-16)24-23(29)22-21(13-31-24)35-36-26(22)27-33-20-9-5-7-18(25(20)34-27)17-6-3-4-8-19(17)28/h3-14,32H,1-2H3,(H,33,34)(H,35,36)
• InChIKey: RGAGQKAGCAIROH-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 95.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.51
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[4-fluoro-3-[4-(2-fluorophenyl)-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-(2-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-propan-2-ylpyridin-3-amine (CID 136942523) is 5-[4-fluoro-3-[4-(2-fluorophenyl)-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-(2-fluorophenyl)-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-(2-fluorophenyl)-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(-c6ccccc6F)cccc5[nH]4)c3c2F)c1.

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

The InChIKey is RGAGQKAGCAIROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F2N7/c1-14(2)32-16-10-15(11-30-12-16)24-23(29)22-21(13-31-24)35-36-26(22)27-33-20-9-5-7-18(25(20)34-27)17-6-3-4-8-19(17)28/h3-14,32H,1-2H3,(H,33,34)(H,35,36).

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

5-[4-fluoro-3-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-propan-2-ylpyridin-3-amine has a molecular weight of 481.51 g/mol, XLogP of 6.33, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-fluoro-3-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-N-propan-2-ylpyridin-3-amine is sourced from PubChem (CID 136942523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).