16-[[(2R,4R)-2-ethyl-4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypyrrolidin-2-yl]methoxy]-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene

C36H31F11N6O2 — CID 169255087

About 16-[[(2R,4R)-2-ethyl-4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypyrrolidin-2-yl]methoxy]-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene

16-[[(2R,4R)-2-ethyl-4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypyrrolidin-2-yl]methoxy]-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene (PubChem CID 169255087) has the molecular formula C36H31F11N6O2 and a molecular weight of 788.66 g/mol. Its IUPAC name is 16-[[(2R,4R)-2-ethyl-4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypyrrolidin-2-yl]methoxy]-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene.

Molecular Properties

• Compound Name: 16-[[(2R,4R)-2-ethyl-4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypyrrolidin-2-yl]methoxy]-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene
• PubChem CID: 169255087
• Molecular Formula: C36H31F11N6O2
• Molecular Weight: 788.66 g/mol
• Exact Mass: 788.23
• IUPAC Name: 16-[[(2R,4R)-2-ethyl-4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypyrrolidin-2-yl]methoxy]-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene
• SMILES: C#Cc1c(F)ccc2cccc(-c3nc4c5c(nc(OC[C@@]6(CC)C[C@@H](OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)CN6)nc5c3F)N3CCNCC3CC4)c12
• InChI: InChI=1S/C36H31F11N6O2/c1-3-21-23(37)10-8-18-6-5-7-22(25(18)21)28-27(38)29-26-24(50-28)11-9-19-15-48-12-13-53(19)30(26)52-31(51-29)54-17-32(4-2)14-20(16-49-32)55-33(34(39,40)41,35(42,43)44)36(45,46)47/h1,5-8,10,19-20,48-49H,4,9,11-17H2,2H3/t19?,20-,32-/m1/s1
• InChIKey: JBKOLZHJVGSUOJ-WGIRZKCISA-N
• XLogP: 7.16
• TPSA: 84.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.66
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 16-[[(2R,4R)-2-ethyl-4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypyrrolidin-2-yl]methoxy]-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene?

The IUPAC name of 16-[[(2R,4R)-2-ethyl-4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypyrrolidin-2-yl]methoxy]-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene (CID 169255087) is 16-[[(2R,4R)-2-ethyl-4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypyrrolidin-2-yl]methoxy]-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene.

What is the SMILES notation for 16-[[(2R,4R)-2-ethyl-4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypyrrolidin-2-yl]methoxy]-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene?

The canonical SMILES for 16-[[(2R,4R)-2-ethyl-4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypyrrolidin-2-yl]methoxy]-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene is C#Cc1c(F)ccc2cccc(-c3nc4c5c(nc(OC[C@@]6(CC)C[C@@H](OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)CN6)nc5c3F)N3CCNCC3CC4)c12.

What is the InChIKey of 16-[[(2R,4R)-2-ethyl-4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypyrrolidin-2-yl]methoxy]-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene?

The InChIKey is JBKOLZHJVGSUOJ-WGIRZKCISA-N. The full InChI is InChI=1S/C36H31F11N6O2/c1-3-21-23(37)10-8-18-6-5-7-22(25(18)21)28-27(38)29-26-24(50-28)11-9-19-15-48-12-13-53(19)30(26)52-31(51-29)54-17-32(4-2)14-20(16-49-32)55-33(34(39,40)41,35(42,43)44)36(45,46)47/h1,5-8,10,19-20,48-49H,4,9,11-17H2,2H3/t19?,20-,32-/m1/s1.

What are the key properties of 16-[[(2R,4R)-2-ethyl-4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypyrrolidin-2-yl]methoxy]-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene?

16-[[(2R,4R)-2-ethyl-4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypyrrolidin-2-yl]methoxy]-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene has a molecular weight of 788.66 g/mol, XLogP of 7.16, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[[(2R,4R)-2-ethyl-4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypyrrolidin-2-yl]methoxy]-12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene is sourced from PubChem (CID 169255087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).