2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine

C37H34FN7O — CID 137312836

About 2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine

2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine (PubChem CID 137312836) has the molecular formula C37H34FN7O and a molecular weight of 611.73 g/mol. Its IUPAC name is 2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine.

Molecular Properties

• Compound Name: 2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine
• PubChem CID: 137312836
• Molecular Formula: C37H34FN7O
• Molecular Weight: 611.73 g/mol
• Exact Mass: 611.28
• IUPAC Name: 2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine
• SMILES: CN(C)CCOc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CNCc7ccccc7)c6)cc45)cc23)c1
• InChI: InChI=1S/C37H34FN7O/c1-45(2)12-13-46-30-16-27(15-29(38)18-30)36-32-19-35(42-33(32)10-11-41-36)37-31-17-26(8-9-34(31)43-44-37)28-14-25(22-40-23-28)21-39-20-24-6-4-3-5-7-24/h3-11,14-19,22-23,39,42H,12-13,20-21H2,1-2H3,(H,43,44)
• InChIKey: JNOMJJOGCGAMNJ-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 94.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.73
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine?

The IUPAC name of 2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine (CID 137312836) is 2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine.

What is the SMILES notation for 2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine?

The canonical SMILES for 2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine is CN(C)CCOc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CNCc7ccccc7)c6)cc45)cc23)c1.

What is the InChIKey of 2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine?

The InChIKey is JNOMJJOGCGAMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34FN7O/c1-45(2)12-13-46-30-16-27(15-29(38)18-30)36-32-19-35(42-33(32)10-11-41-36)37-31-17-26(8-9-34(31)43-44-37)28-14-25(22-40-23-28)21-39-20-24-6-4-3-5-7-24/h3-11,14-19,22-23,39,42H,12-13,20-21H2,1-2H3,(H,43,44).

What are the key properties of 2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine?

2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine has a molecular weight of 611.73 g/mol, XLogP of 7.20, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 137312836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).