N-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine

C28H24FN7O — CID 136946139

About N-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine

N-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine (PubChem CID 136946139) has the molecular formula C28H24FN7O and a molecular weight of 493.55 g/mol. Its IUPAC name is N-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine.

Molecular Properties

• Compound Name: N-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine
• PubChem CID: 136946139
• Molecular Formula: C28H24FN7O
• Molecular Weight: 493.55 g/mol
• Exact Mass: 493.20
• IUPAC Name: N-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine
• SMILES: CCNCc1cncc(-c2cc3c(-c4nc5c(-c6cc(F)cc(OC)c6)cccc5[nH]4)n[nH]c3cn2)c1
• InChI: InChI=1S/C28H24FN7O/c1-3-30-12-16-7-18(14-31-13-16)24-11-22-25(15-32-24)35-36-27(22)28-33-23-6-4-5-21(26(23)34-28)17-8-19(29)10-20(9-17)37-2/h4-11,13-15,30H,3,12H2,1-2H3,(H,33,34)(H,35,36)
• InChIKey: FCYJZPFGZFDDEN-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 104.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.55
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine (CID 136946139) is N-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine.

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

The canonical SMILES for N-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine is CCNCc1cncc(-c2cc3c(-c4nc5c(-c6cc(F)cc(OC)c6)cccc5[nH]4)n[nH]c3cn2)c1.

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

The InChIKey is FCYJZPFGZFDDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN7O/c1-3-30-12-16-7-18(14-31-13-16)24-11-22-25(15-32-24)35-36-27(22)28-33-23-6-4-5-21(26(23)34-28)17-8-19(29)10-20(9-17)37-2/h4-11,13-15,30H,3,12H2,1-2H3,(H,33,34)(H,35,36).

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

N-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine has a molecular weight of 493.55 g/mol, XLogP of 5.49, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine is sourced from PubChem (CID 136946139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).