ethane;4-[7-ethyl-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;4-methoxy-6-(trifluoromethyl)pyrimidine

C45H55F5N8O3 — CID 169255725

About ethane;4-[7-ethyl-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;4-methoxy-6-(trifluoromethyl)pyrimidine

ethane;4-[7-ethyl-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;4-methoxy-6-(trifluoromethyl)pyrimidine (PubChem CID 169255725) has the molecular formula C45H55F5N8O3 and a molecular weight of 850.98 g/mol. Its IUPAC name is ethane;4-[7-ethyl-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;4-methoxy-6-(trifluoromethyl)pyrimidine.

Molecular Properties

• Compound Name: ethane;4-[7-ethyl-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;4-methoxy-6-(trifluoromethyl)pyrimidine
• PubChem CID: 169255725
• Molecular Formula: C45H55F5N8O3
• Molecular Weight: 850.98 g/mol
• Exact Mass: 850.43
• IUPAC Name: ethane;4-[7-ethyl-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;4-methoxy-6-(trifluoromethyl)pyrimidine
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OCC67CCCN6CCC7)nc5c3F)NCCNCC(CC)CC4)c12.CC.CC.COc1cc(C(F)(F)F)ncn1
• InChI: InChI=1S/C35H38F2N6O2.C6H5F3N2O.2C2H6/c1-3-21-7-10-27-29-32(30(37)31(40-27)25-18-23(44)17-22-8-9-26(36)24(4-2)28(22)25)41-34(42-33(29)39-14-13-38-19-21)45-20-35-11-5-15-43(35)16-6-12-35;1-12-5-2-4(6(7,8)9)10-3-11-5;2*1-2/h2,8-9,17-18,21,38,44H,3,5-7,10-16,19-20H2,1H3,(H,39,41,42);2-3H,1H3;2*1-2H3
• InChIKey: MUBIYUHIRJYABN-UHFFFAOYSA-N
• XLogP: 9.35
• TPSA: 130.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	850.98
LogP ≤ 5	9.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;4-[7-ethyl-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;4-methoxy-6-(trifluoromethyl)pyrimidine?

The IUPAC name of ethane;4-[7-ethyl-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;4-methoxy-6-(trifluoromethyl)pyrimidine (CID 169255725) is ethane;4-[7-ethyl-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;4-methoxy-6-(trifluoromethyl)pyrimidine.

What is the SMILES notation for ethane;4-[7-ethyl-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;4-methoxy-6-(trifluoromethyl)pyrimidine?

The canonical SMILES for ethane;4-[7-ethyl-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;4-methoxy-6-(trifluoromethyl)pyrimidine is C#Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OCC67CCCN6CCC7)nc5c3F)NCCNCC(CC)CC4)c12.CC.CC.COc1cc(C(F)(F)F)ncn1.

What is the InChIKey of ethane;4-[7-ethyl-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;4-methoxy-6-(trifluoromethyl)pyrimidine?

The InChIKey is MUBIYUHIRJYABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38F2N6O2.C6H5F3N2O.2C2H6/c1-3-21-7-10-27-29-32(30(37)31(40-27)25-18-23(44)17-22-8-9-26(36)24(4-2)28(22)25)41-34(42-33(29)39-14-13-38-19-21)45-20-35-11-5-15-43(35)16-6-12-35;1-12-5-2-4(6(7,8)9)10-3-11-5;2*1-2/h2,8-9,17-18,21,38,44H,3,5-7,10-16,19-20H2,1H3,(H,39,41,42);2-3H,1H3;2*1-2H3.

What are the key properties of ethane;4-[7-ethyl-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;4-methoxy-6-(trifluoromethyl)pyrimidine?

ethane;4-[7-ethyl-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;4-methoxy-6-(trifluoromethyl)pyrimidine has a molecular weight of 850.98 g/mol, XLogP of 9.35, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;4-[7-ethyl-13-fluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;4-methoxy-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 169255725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).