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

C29H25FN6O — CID 137113955

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

2-[3-fluoro-5-[2-(5-pyridin-2-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine (PubChem CID 137113955) has the molecular formula C29H25FN6O and a molecular weight of 492.56 g/mol. Its IUPAC name is 2-[3-fluoro-5-[2-(5-pyridin-2-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine.

Molecular Properties

• Compound Name: 2-[3-fluoro-5-[2-(5-pyridin-2-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine
• PubChem CID: 137113955
• Molecular Formula: C29H25FN6O
• Molecular Weight: 492.56 g/mol
• Exact Mass: 492.21
• IUPAC Name: 2-[3-fluoro-5-[2-(5-pyridin-2-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine
• SMILES: CN(C)CCOc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6ccccn6)cc45)cc23)c1
• InChI: InChI=1S/C29H25FN6O/c1-36(2)10-11-37-20-13-18(12-19(30)14-20)21-6-5-8-24-22(21)15-27(33-24)29-23-16-26(25-7-3-4-9-31-25)32-17-28(23)34-35-29/h3-9,12-17,33H,10-11H2,1-2H3,(H,34,35)
• InChIKey: WDOADQMJNQTGJT-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 82.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.56
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[3-fluoro-5-[2-(5-pyridin-2-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine (CID 137113955) is 2-[3-fluoro-5-[2-(5-pyridin-2-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine.

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

The canonical SMILES for 2-[3-fluoro-5-[2-(5-pyridin-2-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine is CN(C)CCOc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6ccccn6)cc45)cc23)c1.

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

The InChIKey is WDOADQMJNQTGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN6O/c1-36(2)10-11-37-20-13-18(12-19(30)14-20)21-6-5-8-24-22(21)15-27(33-24)29-23-16-26(25-7-3-4-9-31-25)32-17-28(23)34-35-29/h3-9,12-17,33H,10-11H2,1-2H3,(H,34,35).

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

2-[3-fluoro-5-[2-(5-pyridin-2-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine has a molecular weight of 492.56 g/mol, XLogP of 5.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-fluoro-5-[2-(5-pyridin-2-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 137113955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).