2-[3-fluoro-5-[2-(5-pyridin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-imidazo[4,5-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine

C27H23FN8O — CID 136945834

About 2-[3-fluoro-5-[2-(5-pyridin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-imidazo[4,5-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine

2-[3-fluoro-5-[2-(5-pyridin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-imidazo[4,5-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine (PubChem CID 136945834) has the molecular formula C27H23FN8O and a molecular weight of 494.53 g/mol. Its IUPAC name is 2-[3-fluoro-5-[2-(5-pyridin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-imidazo[4,5-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine.

Molecular Properties

• Compound Name: 2-[3-fluoro-5-[2-(5-pyridin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-imidazo[4,5-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine
• PubChem CID: 136945834
• Molecular Formula: C27H23FN8O
• Molecular Weight: 494.53 g/mol
• Exact Mass: 494.20
• IUPAC Name: 2-[3-fluoro-5-[2-(5-pyridin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-imidazo[4,5-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine
• SMILES: CN(C)CCOc1cc(F)cc(-c2nccc3[nH]c(-c4[nH]nc5ncc(-c6ccncc6)cc45)nc23)c1
• InChI: InChI=1S/C27H23FN8O/c1-36(2)9-10-37-20-12-17(11-19(28)14-20)23-25-22(5-8-30-23)32-27(33-25)24-21-13-18(15-31-26(21)35-34-24)16-3-6-29-7-4-16/h3-8,11-15H,9-10H2,1-2H3,(H,32,33)(H,31,34,35)
• InChIKey: CRBFIOVDZSTOFG-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 108.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.53
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-5-[2-(5-pyridin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-imidazo[4,5-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine?

The IUPAC name of 2-[3-fluoro-5-[2-(5-pyridin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-imidazo[4,5-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine (CID 136945834) is 2-[3-fluoro-5-[2-(5-pyridin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-imidazo[4,5-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine.

What is the SMILES notation for 2-[3-fluoro-5-[2-(5-pyridin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-imidazo[4,5-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine?

The canonical SMILES for 2-[3-fluoro-5-[2-(5-pyridin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-imidazo[4,5-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine is CN(C)CCOc1cc(F)cc(-c2nccc3[nH]c(-c4[nH]nc5ncc(-c6ccncc6)cc45)nc23)c1.

What is the InChIKey of 2-[3-fluoro-5-[2-(5-pyridin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-imidazo[4,5-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine?

The InChIKey is CRBFIOVDZSTOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN8O/c1-36(2)9-10-37-20-12-17(11-19(28)14-20)23-25-22(5-8-30-23)32-27(33-25)24-21-13-18(15-31-26(21)35-34-24)16-3-6-29-7-4-16/h3-8,11-15H,9-10H2,1-2H3,(H,32,33)(H,31,34,35).

What are the key properties of 2-[3-fluoro-5-[2-(5-pyridin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-imidazo[4,5-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine?

2-[3-fluoro-5-[2-(5-pyridin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-imidazo[4,5-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine has a molecular weight of 494.53 g/mol, XLogP of 4.70, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-fluoro-5-[2-(5-pyridin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-imidazo[4,5-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 136945834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).