3-ethoxy-N-[2-[3-[[7-[1-[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]-2-(3-hydroxyazetidin-1-yl)ethyl]-1H-pyrazolo[4,3-c]pyridin-3-yl]oxy]pyrrolidin-1-yl]-1-(1H-pyrazolo[4,3-c]pyridin-7-yl)ethyl]-4-(3-fluorophenyl)-N-methylbenzamide

C55H56F2N10O6 — CID 177350275

About 3-ethoxy-N-[2-[3-[[7-[1-[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]-2-(3-hydroxyazetidin-1-yl)ethyl]-1H-pyrazolo[4,3-c]pyridin-3-yl]oxy]pyrrolidin-1-yl]-1-(1H-pyrazolo[4,3-c]pyridin-7-yl)ethyl]-4-(3-fluorophenyl)-N-methylbenzamide

3-ethoxy-N-[2-[3-[[7-[1-[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]-2-(3-hydroxyazetidin-1-yl)ethyl]-1H-pyrazolo[4,3-c]pyridin-3-yl]oxy]pyrrolidin-1-yl]-1-(1H-pyrazolo[4,3-c]pyridin-7-yl)ethyl]-4-(3-fluorophenyl)-N-methylbenzamide (PubChem CID 177350275) has the molecular formula C55H56F2N10O6 and a molecular weight of 991.11 g/mol. Its IUPAC name is 3-ethoxy-N-[2-[3-[[7-[1-[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]-2-(3-hydroxyazetidin-1-yl)ethyl]-1H-pyrazolo[4,3-c]pyridin-3-yl]oxy]pyrrolidin-1-yl]-1-(1H-pyrazolo[4,3-c]pyridin-7-yl)ethyl]-4-(3-fluorophenyl)-N-methylbenzamide.

Molecular Properties

• Compound Name: 3-ethoxy-N-[2-[3-[[7-[1-[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]-2-(3-hydroxyazetidin-1-yl)ethyl]-1H-pyrazolo[4,3-c]pyridin-3-yl]oxy]pyrrolidin-1-yl]-1-(1H-pyrazolo[4,3-c]pyridin-7-yl)ethyl]-4-(3-fluorophenyl)-N-methylbenzamide
• PubChem CID: 177350275
• Molecular Formula: C55H56F2N10O6
• Molecular Weight: 991.11 g/mol
• Exact Mass: 990.44
• IUPAC Name: 3-ethoxy-N-[2-[3-[[7-[1-[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]-2-(3-hydroxyazetidin-1-yl)ethyl]-1H-pyrazolo[4,3-c]pyridin-3-yl]oxy]pyrrolidin-1-yl]-1-(1H-pyrazolo[4,3-c]pyridin-7-yl)ethyl]-4-(3-fluorophenyl)-N-methylbenzamide
• SMILES: CCOc1cc(C(=O)N(C)C(CN2CCC(Oc3n[nH]c4c(C(CN5CC(O)C5)N(C)C(=O)c5ccc(-c6cccc(F)c6)c(OCC)c5)cncc34)C2)c2cncc3cn[nH]c23)ccc1-c1cccc(F)c1
• InChI: InChI=1S/C55H56F2N10O6/c1-5-71-49-21-35(13-15-42(49)33-9-7-11-38(56)19-33)54(69)64(3)47(44-25-58-23-37-24-60-61-51(37)44)31-66-18-17-41(30-66)73-53-46-27-59-26-45(52(46)62-63-53)48(32-67-28-40(68)29-67)65(4)55(70)36-14-16-43(50(22-36)72-6-2)34-10-8-12-39(57)20-34/h7-16,19-27,40-41,47-48,68H,5-6,17-18,28-32H2,1-4H3,(H,60,61)(H,62,63)
• InChIKey: JCOUYENROUARFF-UHFFFAOYSA-N
• XLogP: 8.10
• TPSA: 178.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	991.11
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-N-[2-[3-[[7-[1-[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]-2-(3-hydroxyazetidin-1-yl)ethyl]-1H-pyrazolo[4,3-c]pyridin-3-yl]oxy]pyrrolidin-1-yl]-1-(1H-pyrazolo[4,3-c]pyridin-7-yl)ethyl]-4-(3-fluorophenyl)-N-methylbenzamide?

The IUPAC name of 3-ethoxy-N-[2-[3-[[7-[1-[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]-2-(3-hydroxyazetidin-1-yl)ethyl]-1H-pyrazolo[4,3-c]pyridin-3-yl]oxy]pyrrolidin-1-yl]-1-(1H-pyrazolo[4,3-c]pyridin-7-yl)ethyl]-4-(3-fluorophenyl)-N-methylbenzamide (CID 177350275) is 3-ethoxy-N-[2-[3-[[7-[1-[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]-2-(3-hydroxyazetidin-1-yl)ethyl]-1H-pyrazolo[4,3-c]pyridin-3-yl]oxy]pyrrolidin-1-yl]-1-(1H-pyrazolo[4,3-c]pyridin-7-yl)ethyl]-4-(3-fluorophenyl)-N-methylbenzamide.

What is the SMILES notation for 3-ethoxy-N-[2-[3-[[7-[1-[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]-2-(3-hydroxyazetidin-1-yl)ethyl]-1H-pyrazolo[4,3-c]pyridin-3-yl]oxy]pyrrolidin-1-yl]-1-(1H-pyrazolo[4,3-c]pyridin-7-yl)ethyl]-4-(3-fluorophenyl)-N-methylbenzamide?

The canonical SMILES for 3-ethoxy-N-[2-[3-[[7-[1-[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]-2-(3-hydroxyazetidin-1-yl)ethyl]-1H-pyrazolo[4,3-c]pyridin-3-yl]oxy]pyrrolidin-1-yl]-1-(1H-pyrazolo[4,3-c]pyridin-7-yl)ethyl]-4-(3-fluorophenyl)-N-methylbenzamide is CCOc1cc(C(=O)N(C)C(CN2CCC(Oc3n[nH]c4c(C(CN5CC(O)C5)N(C)C(=O)c5ccc(-c6cccc(F)c6)c(OCC)c5)cncc34)C2)c2cncc3cn[nH]c23)ccc1-c1cccc(F)c1.

What is the InChIKey of 3-ethoxy-N-[2-[3-[[7-[1-[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]-2-(3-hydroxyazetidin-1-yl)ethyl]-1H-pyrazolo[4,3-c]pyridin-3-yl]oxy]pyrrolidin-1-yl]-1-(1H-pyrazolo[4,3-c]pyridin-7-yl)ethyl]-4-(3-fluorophenyl)-N-methylbenzamide?

The InChIKey is JCOUYENROUARFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H56F2N10O6/c1-5-71-49-21-35(13-15-42(49)33-9-7-11-38(56)19-33)54(69)64(3)47(44-25-58-23-37-24-60-61-51(37)44)31-66-18-17-41(30-66)73-53-46-27-59-26-45(52(46)62-63-53)48(32-67-28-40(68)29-67)65(4)55(70)36-14-16-43(50(22-36)72-6-2)34-10-8-12-39(57)20-34/h7-16,19-27,40-41,47-48,68H,5-6,17-18,28-32H2,1-4H3,(H,60,61)(H,62,63).

What are the key properties of 3-ethoxy-N-[2-[3-[[7-[1-[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]-2-(3-hydroxyazetidin-1-yl)ethyl]-1H-pyrazolo[4,3-c]pyridin-3-yl]oxy]pyrrolidin-1-yl]-1-(1H-pyrazolo[4,3-c]pyridin-7-yl)ethyl]-4-(3-fluorophenyl)-N-methylbenzamide?

3-ethoxy-N-[2-[3-[[7-[1-[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]-2-(3-hydroxyazetidin-1-yl)ethyl]-1H-pyrazolo[4,3-c]pyridin-3-yl]oxy]pyrrolidin-1-yl]-1-(1H-pyrazolo[4,3-c]pyridin-7-yl)ethyl]-4-(3-fluorophenyl)-N-methylbenzamide has a molecular weight of 991.11 g/mol, XLogP of 8.10, 18 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethoxy-N-[2-[3-[[7-[1-[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]-2-(3-hydroxyazetidin-1-yl)ethyl]-1H-pyrazolo[4,3-c]pyridin-3-yl]oxy]pyrrolidin-1-yl]-1-(1H-pyrazolo[4,3-c]pyridin-7-yl)ethyl]-4-(3-fluorophenyl)-N-methylbenzamide is sourced from PubChem (CID 177350275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).