4-[(4R,7R)-4-ethyl-13-fluoro-16-[[(2S,8S)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

C39H35F11N6O3 — CID 174150094

About 4-[(4R,7R)-4-ethyl-13-fluoro-16-[[(2S,8S)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

4-[(4R,7R)-4-ethyl-13-fluoro-16-[[(2S,8S)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 174150094) has the molecular formula C39H35F11N6O3 and a molecular weight of 844.73 g/mol. Its IUPAC name is 4-[(4R,7R)-4-ethyl-13-fluoro-16-[[(2S,8S)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[(4R,7R)-4-ethyl-13-fluoro-16-[[(2S,8S)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• PubChem CID: 174150094
• Molecular Formula: C39H35F11N6O3
• Molecular Weight: 844.73 g/mol
• Exact Mass: 844.26
• IUPAC Name: 4-[(4R,7R)-4-ethyl-13-fluoro-16-[[(2S,8S)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@@H](OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)C7)nc5c3F)N3C[C@@H](CC)NC[C@H]3CC4)c12
• InChI: InChI=1S/C39H35F11N6O3/c1-3-20-16-56-21(15-51-20)7-9-27-29-32(30(41)31(52-27)25-13-22(57)12-19-6-8-26(40)24(4-2)28(19)25)53-34(54-33(29)56)58-18-35-10-5-11-55(35)17-23(14-35)59-36(37(42,43)44,38(45,46)47)39(48,49)50/h2,6,8,12-13,20-21,23,51,57H,3,5,7,9-11,14-18H2,1H3/t20-,21-,23+,35+/m1/s1
• InChIKey: FPBQYFUWEYHBAI-WFTUTHGSSA-N
• XLogP: 7.74
• TPSA: 95.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.73
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(4R,7R)-4-ethyl-13-fluoro-16-[[(2S,8S)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The IUPAC name of 4-[(4R,7R)-4-ethyl-13-fluoro-16-[[(2S,8S)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 174150094) is 4-[(4R,7R)-4-ethyl-13-fluoro-16-[[(2S,8S)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

What is the SMILES notation for 4-[(4R,7R)-4-ethyl-13-fluoro-16-[[(2S,8S)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The canonical SMILES for 4-[(4R,7R)-4-ethyl-13-fluoro-16-[[(2S,8S)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@@H](OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)C7)nc5c3F)N3C[C@@H](CC)NC[C@H]3CC4)c12.

What is the InChIKey of 4-[(4R,7R)-4-ethyl-13-fluoro-16-[[(2S,8S)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The InChIKey is FPBQYFUWEYHBAI-WFTUTHGSSA-N. The full InChI is InChI=1S/C39H35F11N6O3/c1-3-20-16-56-21(15-51-20)7-9-27-29-32(30(41)31(52-27)25-13-22(57)12-19-6-8-26(40)24(4-2)28(19)25)53-34(54-33(29)56)58-18-35-10-5-11-55(35)17-23(14-35)59-36(37(42,43)44,38(45,46)47)39(48,49)50/h2,6,8,12-13,20-21,23,51,57H,3,5,7,9-11,14-18H2,1H3/t20-,21-,23+,35+/m1/s1.

What are the key properties of 4-[(4R,7R)-4-ethyl-13-fluoro-16-[[(2S,8S)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

4-[(4R,7R)-4-ethyl-13-fluoro-16-[[(2S,8S)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 844.73 g/mol, XLogP of 7.74, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4R,7R)-4-ethyl-13-fluoro-16-[[(2S,8S)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 174150094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).