5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1-[2-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-indol-4-yl]phenoxy]ethyl-methylamino]pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-ol

C57H46F2N12O3 — CID 145254930

About 5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1-[2-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-indol-4-yl]phenoxy]ethyl-methylamino]pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-ol

5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1-[2-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-indol-4-yl]phenoxy]ethyl-methylamino]pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-ol (PubChem CID 145254930) has the molecular formula C57H46F2N12O3 and a molecular weight of 985.07 g/mol. Its IUPAC name is 5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1-[2-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-indol-4-yl]phenoxy]ethyl-methylamino]pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-ol.

Molecular Properties

• Compound Name: 5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1-[2-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-indol-4-yl]phenoxy]ethyl-methylamino]pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-ol
• PubChem CID: 145254930
• Molecular Formula: C57H46F2N12O3
• Molecular Weight: 985.07 g/mol
• Exact Mass: 984.38
• IUPAC Name: 5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1-[2-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-indol-4-yl]phenoxy]ethyl-methylamino]pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-ol
• SMILES: CN(C)CCOc1cc(F)cc(-c2cccc3[nH]c(-c4nn(N(C)CCOc5cc(F)cc(-c6cccc7[nH]c(-c8n[nH]c9cnc(-c%10ccncc%10)cc89)cc67)c5)c5cnc(-c6cncc(O)c6)cc45)cc23)c1
• InChI: InChI=1S/C57H46F2N12O3/c1-69(2)14-16-73-40-21-34(18-37(58)23-40)43-7-5-9-49-45(43)26-53(65-49)57-47-28-51(36-20-39(72)30-61-29-36)63-32-55(47)71(68-57)70(3)15-17-74-41-22-35(19-38(59)24-41)42-6-4-8-48-44(42)25-52(64-48)56-46-27-50(33-10-12-60-13-11-33)62-31-54(46)66-67-56/h4-13,18-32,64-65,72H,14-17H2,1-3H3,(H,66,67)
• InChIKey: SVGQJHCYTBBFPG-UHFFFAOYSA-N
• XLogP: 11.03
• TPSA: 174.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	985.07
LogP ≤ 5	11.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1-[2-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-indol-4-yl]phenoxy]ethyl-methylamino]pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-ol?

The IUPAC name of 5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1-[2-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-indol-4-yl]phenoxy]ethyl-methylamino]pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-ol (CID 145254930) is 5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1-[2-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-indol-4-yl]phenoxy]ethyl-methylamino]pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-ol.

What is the SMILES notation for 5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1-[2-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-indol-4-yl]phenoxy]ethyl-methylamino]pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-ol?

The canonical SMILES for 5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1-[2-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-indol-4-yl]phenoxy]ethyl-methylamino]pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-ol is CN(C)CCOc1cc(F)cc(-c2cccc3[nH]c(-c4nn(N(C)CCOc5cc(F)cc(-c6cccc7[nH]c(-c8n[nH]c9cnc(-c%10ccncc%10)cc89)cc67)c5)c5cnc(-c6cncc(O)c6)cc45)cc23)c1.

What is the InChIKey of 5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1-[2-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-indol-4-yl]phenoxy]ethyl-methylamino]pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-ol?

The InChIKey is SVGQJHCYTBBFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H46F2N12O3/c1-69(2)14-16-73-40-21-34(18-37(58)23-40)43-7-5-9-49-45(43)26-53(65-49)57-47-28-51(36-20-39(72)30-61-29-36)63-32-55(47)71(68-57)70(3)15-17-74-41-22-35(19-38(59)24-41)42-6-4-8-48-44(42)25-52(64-48)56-46-27-50(33-10-12-60-13-11-33)62-31-54(46)66-67-56/h4-13,18-32,64-65,72H,14-17H2,1-3H3,(H,66,67).

What are the key properties of 5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1-[2-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-indol-4-yl]phenoxy]ethyl-methylamino]pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-ol?

5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1-[2-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-indol-4-yl]phenoxy]ethyl-methylamino]pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-ol has a molecular weight of 985.07 g/mol, XLogP of 11.03, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-indol-2-yl]-1-[2-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-indol-4-yl]phenoxy]ethyl-methylamino]pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-ol is sourced from PubChem (CID 145254930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).