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

C27H21F2N7 — CID 136942512

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

N-[[5-[4-fluoro-3-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine (PubChem CID 136942512) has the molecular formula C27H21F2N7 and a molecular weight of 481.51 g/mol. Its IUPAC name is N-[[5-[4-fluoro-3-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine.

Molecular Properties

• Compound Name: N-[[5-[4-fluoro-3-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine
• PubChem CID: 136942512
• Molecular Formula: C27H21F2N7
• Molecular Weight: 481.51 g/mol
• Exact Mass: 481.18
• IUPAC Name: N-[[5-[4-fluoro-3-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine
• SMILES: CCNCc1cncc(-c2ncc3[nH]nc(-c4nc5c(-c6ccccc6F)cccc5[nH]4)c3c2F)c1
• InChI: InChI=1S/C27H21F2N7/c1-2-30-11-15-10-16(13-31-12-15)24-23(29)22-21(14-32-24)35-36-26(22)27-33-20-9-5-7-18(25(20)34-27)17-6-3-4-8-19(17)28/h3-10,12-14,30H,2,11H2,1H3,(H,33,34)(H,35,36)
• InChIKey: FEFZPFGLVILZBK-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 95.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.51
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[[5-[4-fluoro-3-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine (CID 136942512) is N-[[5-[4-fluoro-3-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine.

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

The canonical SMILES for N-[[5-[4-fluoro-3-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine is CCNCc1cncc(-c2ncc3[nH]nc(-c4nc5c(-c6ccccc6F)cccc5[nH]4)c3c2F)c1.

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

The InChIKey is FEFZPFGLVILZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F2N7/c1-2-30-11-15-10-16(13-31-12-15)24-23(29)22-21(14-32-24)35-36-26(22)27-33-20-9-5-7-18(25(20)34-27)17-6-3-4-8-19(17)28/h3-10,12-14,30H,2,11H2,1H3,(H,33,34)(H,35,36).

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

N-[[5-[4-fluoro-3-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine has a molecular weight of 481.51 g/mol, XLogP of 5.62, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[4-fluoro-3-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine is sourced from PubChem (CID 136942512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).