5-[1-[1-[2-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)-1H-benzimidazol-4-yl]phenoxy]ethyl]pyrrolidin-3-yl]-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-ol

C60H50F2N14O3 — CID 137087338

About 5-[1-[1-[2-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)-1H-benzimidazol-4-yl]phenoxy]ethyl]pyrrolidin-3-yl]-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-ol

5-[1-[1-[2-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)-1H-benzimidazol-4-yl]phenoxy]ethyl]pyrrolidin-3-yl]-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-ol (PubChem CID 137087338) has the molecular formula C60H50F2N14O3 and a molecular weight of 1053.15 g/mol. Its IUPAC name is 5-[1-[1-[2-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)-1H-benzimidazol-4-yl]phenoxy]ethyl]pyrrolidin-3-yl]-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-ol.

Molecular Properties

• Compound Name: 5-[1-[1-[2-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)-1H-benzimidazol-4-yl]phenoxy]ethyl]pyrrolidin-3-yl]-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-ol
• PubChem CID: 137087338
• Molecular Formula: C60H50F2N14O3
• Molecular Weight: 1053.15 g/mol
• Exact Mass: 1052.42
• IUPAC Name: 5-[1-[1-[2-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)-1H-benzimidazol-4-yl]phenoxy]ethyl]pyrrolidin-3-yl]-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-ol
• SMILES: Oc1cncc(-c2ccc3c(n2)c(-c2nc4c(-c5cc(F)cc(OCCN6CCCC6)c5)cccc4[nH]2)nn3C2CCN(CCOc3cc(F)cc(-c4cccc5[nH]c(-c6n[nH]c7ccc(-c8ccncc8)nc67)nc45)c3)C2)c1
• InChI: InChI=1S/C60H50F2N14O3/c61-39-26-37(28-43(30-39)78-23-21-74-18-1-2-19-74)46-6-4-8-50-54(46)70-60(68-50)58-56-52(12-11-48(66-56)38-27-42(77)33-64-32-38)76(73-58)41-15-20-75(34-41)22-24-79-44-29-36(25-40(62)31-44)45-5-3-7-49-53(45)69-59(67-49)57-55-51(71-72-57)10-9-47(65-55)35-13-16-63-17-14-35/h3-14,16-17,25-33,41,77H,1-2,15,18-24,34H2,(H,67,69)(H,68,70)(H,71,72)
• InChIKey: GNJGDVDFYUZSDL-UHFFFAOYSA-N
• XLogP: 11.03
• TPSA: 200.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1053.15
LogP ≤ 5	11.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 5-[1-[1-[2-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)-1H-benzimidazol-4-yl]phenoxy]ethyl]pyrrolidin-3-yl]-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-ol?

The IUPAC name of 5-[1-[1-[2-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)-1H-benzimidazol-4-yl]phenoxy]ethyl]pyrrolidin-3-yl]-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-ol (CID 137087338) is 5-[1-[1-[2-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)-1H-benzimidazol-4-yl]phenoxy]ethyl]pyrrolidin-3-yl]-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-ol.

What is the SMILES notation for 5-[1-[1-[2-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)-1H-benzimidazol-4-yl]phenoxy]ethyl]pyrrolidin-3-yl]-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-ol?

The canonical SMILES for 5-[1-[1-[2-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)-1H-benzimidazol-4-yl]phenoxy]ethyl]pyrrolidin-3-yl]-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-ol is Oc1cncc(-c2ccc3c(n2)c(-c2nc4c(-c5cc(F)cc(OCCN6CCCC6)c5)cccc4[nH]2)nn3C2CCN(CCOc3cc(F)cc(-c4cccc5[nH]c(-c6n[nH]c7ccc(-c8ccncc8)nc67)nc45)c3)C2)c1.

What is the InChIKey of 5-[1-[1-[2-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)-1H-benzimidazol-4-yl]phenoxy]ethyl]pyrrolidin-3-yl]-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-ol?

The InChIKey is GNJGDVDFYUZSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H50F2N14O3/c61-39-26-37(28-43(30-39)78-23-21-74-18-1-2-19-74)46-6-4-8-50-54(46)70-60(68-50)58-56-52(12-11-48(66-56)38-27-42(77)33-64-32-38)76(73-58)41-15-20-75(34-41)22-24-79-44-29-36(25-40(62)31-44)45-5-3-7-49-53(45)69-59(67-49)57-55-51(71-72-57)10-9-47(65-55)35-13-16-63-17-14-35/h3-14,16-17,25-33,41,77H,1-2,15,18-24,34H2,(H,67,69)(H,68,70)(H,71,72).

What are the key properties of 5-[1-[1-[2-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)-1H-benzimidazol-4-yl]phenoxy]ethyl]pyrrolidin-3-yl]-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-ol?

5-[1-[1-[2-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)-1H-benzimidazol-4-yl]phenoxy]ethyl]pyrrolidin-3-yl]-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-ol has a molecular weight of 1053.15 g/mol, XLogP of 11.03, 15 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[1-[2-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)-1H-benzimidazol-4-yl]phenoxy]ethyl]pyrrolidin-3-yl]-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-ol is sourced from PubChem (CID 137087338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).