4-[(6S)-16-[[2-(2,2-difluoroethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-ethyl-13-fluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-6-fluoro-5-(trifluoromethoxy)naphthalen-2-ol

C36H37F7N6O3 — CID 169255347

About 4-[(6S)-16-[[2-(2,2-difluoroethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-ethyl-13-fluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-6-fluoro-5-(trifluoromethoxy)naphthalen-2-ol

4-[(6S)-16-[[2-(2,2-difluoroethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-ethyl-13-fluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-6-fluoro-5-(trifluoromethoxy)naphthalen-2-ol (PubChem CID 169255347) has the molecular formula C36H37F7N6O3 and a molecular weight of 734.72 g/mol. Its IUPAC name is 4-[(6S)-16-[[2-(2,2-difluoroethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-ethyl-13-fluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-6-fluoro-5-(trifluoromethoxy)naphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[(6S)-16-[[2-(2,2-difluoroethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-ethyl-13-fluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-6-fluoro-5-(trifluoromethoxy)naphthalen-2-ol
• PubChem CID: 169255347
• Molecular Formula: C36H37F7N6O3
• Molecular Weight: 734.72 g/mol
• Exact Mass: 734.28
• IUPAC Name: 4-[(6S)-16-[[2-(2,2-difluoroethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-ethyl-13-fluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-6-fluoro-5-(trifluoromethoxy)naphthalen-2-ol
• SMILES: CC[C@@H]1NCCN2c3nc(OCC45CCCN4CC(CC(F)F)C5)nc4c(F)c(-c5cc(O)cc6ccc(F)c(OC(F)(F)F)c56)nc(c34)CCC12
• InChI: InChI=1S/C36H37F7N6O3/c1-2-23-25-7-6-24-28-31(29(40)30(45-24)21-14-20(50)13-19-4-5-22(37)32(27(19)21)52-36(41,42)43)46-34(47-33(28)49(25)11-9-44-23)51-17-35-8-3-10-48(35)16-18(15-35)12-26(38)39/h4-5,13-14,18,23,25-26,44,50H,2-3,6-12,15-17H2,1H3/t18?,23-,25?,35?/m0/s1
• InChIKey: XRCNQOZYUYNUHJ-DDWJPKAWSA-N
• XLogP: 7.12
• TPSA: 95.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.72
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-[(6S)-16-[[2-(2,2-difluoroethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-ethyl-13-fluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-6-fluoro-5-(trifluoromethoxy)naphthalen-2-ol (CID 169255347) is 4-[(6S)-16-[[2-(2,2-difluoroethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-ethyl-13-fluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-6-fluoro-5-(trifluoromethoxy)naphthalen-2-ol.

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

The canonical SMILES for 4-[(6S)-16-[[2-(2,2-difluoroethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-ethyl-13-fluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-6-fluoro-5-(trifluoromethoxy)naphthalen-2-ol is CC[C@@H]1NCCN2c3nc(OCC45CCCN4CC(CC(F)F)C5)nc4c(F)c(-c5cc(O)cc6ccc(F)c(OC(F)(F)F)c56)nc(c34)CCC12.

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

The InChIKey is XRCNQOZYUYNUHJ-DDWJPKAWSA-N. The full InChI is InChI=1S/C36H37F7N6O3/c1-2-23-25-7-6-24-28-31(29(40)30(45-24)21-14-20(50)13-19-4-5-22(37)32(27(19)21)52-36(41,42)43)46-34(47-33(28)49(25)11-9-44-23)51-17-35-8-3-10-48(35)16-18(15-35)12-26(38)39/h4-5,13-14,18,23,25-26,44,50H,2-3,6-12,15-17H2,1H3/t18?,23-,25?,35?/m0/s1.

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

4-[(6S)-16-[[2-(2,2-difluoroethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-ethyl-13-fluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-6-fluoro-5-(trifluoromethoxy)naphthalen-2-ol has a molecular weight of 734.72 g/mol, XLogP of 7.12, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6S)-16-[[2-(2,2-difluoroethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-ethyl-13-fluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-6-fluoro-5-(trifluoromethoxy)naphthalen-2-ol is sourced from PubChem (CID 169255347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).