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

C55H44F2N14O3 — CID 137033904

IUPAC5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1-[2-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenoxy]ethyl-methylamino]pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-ol
SMILESCN(C)CCOc1cc(F)cc(-c2nccc3[nH]c(-c4nn(N(C)CCOc5cc(F)cc(-c6nccc7[nH]c(-c8n[nH]c9cnc(-c%10ccncc%10)cc89)cc67)c5)c5cnc(-c6cncc(O)c6)cc45)cc23)c1
InChIInChI=1S/C55H44F2N14O3/c1-69(2)12-14-73-38-19-32(16-35(56)21-38)53-41-25-49(65-45(41)7-11-61-53)55-43-26-47(34-18-37(72)28-59-27-34)63-30-51(43)71(68-55)70(3)13-15-74-39-20-33(17-36(57)22-39)52-40-24-48(64-44(40)6-10-60-52)54-42-23-46(31-4-8-58-9-5-31)62-29-50(42)66-67-54/h4-11,16-30,64-65,72H,12-15H2,1-3H3,(H,66,67)
InChIKeyODUCIFBWVGRACT-UHFFFAOYSA-N
MW987.05 g/mol
LogP9.82
Rot. Bonds15

About 5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1-[2-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-pyrrolo[3,2-c]pyridin-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-pyrrolo[3,2-c]pyridin-2-yl]-1-[2-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenoxy]ethyl-methylamino]pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-ol (PubChem CID 137033904) has the molecular formula C55H44F2N14O3 and a molecular weight of 987.05 g/mol. Its IUPAC name is 5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1-[2-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenoxy]ethyl-methylamino]pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-ol.

Molecular Properties

Compound Name5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1-[2-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenoxy]ethyl-methylamino]pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-ol
PubChem CID137033904
Molecular FormulaC55H44F2N14O3
Molecular Weight987.05 g/mol
Exact Mass986.37
IUPAC Name5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1-[2-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenoxy]ethyl-methylamino]pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-ol
SMILESCN(C)CCOc1cc(F)cc(-c2nccc3[nH]c(-c4nn(N(C)CCOc5cc(F)cc(-c6nccc7[nH]c(-c8n[nH]c9cnc(-c%10ccncc%10)cc89)cc67)c5)c5cnc(-c6cncc(O)c6)cc45)cc23)c1
InChIInChI=1S/C55H44F2N14O3/c1-69(2)12-14-73-38-19-32(16-35(56)21-38)53-41-25-49(65-45(41)7-11-61-53)55-43-26-47(34-18-37(72)28-59-27-34)63-30-51(43)71(68-55)70(3)13-15-74-39-20-33(17-36(57)22-39)52-40-24-48(64-44(40)6-10-60-52)54-42-23-46(31-4-8-58-9-5-31)62-29-50(42)66-67-54/h4-11,16-30,64-65,72H,12-15H2,1-3H3,(H,66,67)
InChIKeyODUCIFBWVGRACT-UHFFFAOYSA-N
XLogP9.82
TPSA200.59 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500987.05
LogP ≤ 59.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1-[2-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-pyrrolo[3,2-c]pyridin-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-pyrrolo[3,2-c]pyridin-2-yl]-1-[2-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenoxy]ethyl-methylamino]pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-ol (CID 137033904) is 5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1-[2-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-pyrrolo[3,2-c]pyridin-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-pyrrolo[3,2-c]pyridin-2-yl]-1-[2-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-pyrrolo[3,2-c]pyridin-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-pyrrolo[3,2-c]pyridin-2-yl]-1-[2-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenoxy]ethyl-methylamino]pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-ol is CN(C)CCOc1cc(F)cc(-c2nccc3[nH]c(-c4nn(N(C)CCOc5cc(F)cc(-c6nccc7[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-pyrrolo[3,2-c]pyridin-2-yl]-1-[2-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenoxy]ethyl-methylamino]pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-ol?
The InChIKey is ODUCIFBWVGRACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H44F2N14O3/c1-69(2)12-14-73-38-19-32(16-35(56)21-38)53-41-25-49(65-45(41)7-11-61-53)55-43-26-47(34-18-37(72)28-59-27-34)63-30-51(43)71(68-55)70(3)13-15-74-39-20-33(17-36(57)22-39)52-40-24-48(64-44(40)6-10-60-52)54-42-23-46(31-4-8-58-9-5-31)62-29-50(42)66-67-54/h4-11,16-30,64-65,72H,12-15H2,1-3H3,(H,66,67).
What are the key properties of 5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1-[2-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-pyrrolo[3,2-c]pyridin-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-pyrrolo[3,2-c]pyridin-2-yl]-1-[2-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenoxy]ethyl-methylamino]pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-ol has a molecular weight of 987.05 g/mol, XLogP of 9.82, 15 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1-[2-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenoxy]ethyl-methylamino]pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-ol is sourced from PubChem (CID 137033904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).