[1-[[12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]oxy]cyclobutyl]methanol;ethane

C28H35F5N6O3 — CID 177041905

About [1-[[12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]oxy]cyclobutyl]methanol;ethane

[1-[[12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]oxy]cyclobutyl]methanol;ethane (PubChem CID 177041905) has the molecular formula C28H35F5N6O3 and a molecular weight of 598.62 g/mol. Its IUPAC name is [1-[[12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]oxy]cyclobutyl]methanol;ethane.

Molecular Properties

• Compound Name: [1-[[12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]oxy]cyclobutyl]methanol;ethane
• PubChem CID: 177041905
• Molecular Formula: C28H35F5N6O3
• Molecular Weight: 598.62 g/mol
• Exact Mass: 598.27
• IUPAC Name: [1-[[12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]oxy]cyclobutyl]methanol;ethane
• SMILES: CC.Cc1c(F)c(N)cc(-c2nc3c4c(nc(OC5(CO)CCC5)nc4c2F)NCCNCCC(C)O3)c1C(F)(F)F
• InChI: InChI=1S/C26H29F5N6O3.C2H6/c1-12-4-7-33-8-9-34-22-16-21(36-24(37-22)40-25(11-38)5-3-6-25)19(28)20(35-23(16)39-12)14-10-15(32)18(27)13(2)17(14)26(29,30)31;1-2/h10,12,33,38H,3-9,11,32H2,1-2H3,(H,34,36,37);1-2H3
• InChIKey: GFBIOEMTYVTIST-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 127.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.62
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[[12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]oxy]cyclobutyl]methanol;ethane?

The IUPAC name of [1-[[12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]oxy]cyclobutyl]methanol;ethane (CID 177041905) is [1-[[12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]oxy]cyclobutyl]methanol;ethane.

What is the SMILES notation for [1-[[12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]oxy]cyclobutyl]methanol;ethane?

The canonical SMILES for [1-[[12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]oxy]cyclobutyl]methanol;ethane is CC.Cc1c(F)c(N)cc(-c2nc3c4c(nc(OC5(CO)CCC5)nc4c2F)NCCNCCC(C)O3)c1C(F)(F)F.

What is the InChIKey of [1-[[12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]oxy]cyclobutyl]methanol;ethane?

The InChIKey is GFBIOEMTYVTIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F5N6O3.C2H6/c1-12-4-7-33-8-9-34-22-16-21(36-24(37-22)40-25(11-38)5-3-6-25)19(28)20(35-23(16)39-12)14-10-15(32)18(27)13(2)17(14)26(29,30)31;1-2/h10,12,33,38H,3-9,11,32H2,1-2H3,(H,34,36,37);1-2H3.

What are the key properties of [1-[[12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]oxy]cyclobutyl]methanol;ethane?

[1-[[12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]oxy]cyclobutyl]methanol;ethane has a molecular weight of 598.62 g/mol, XLogP of 5.37, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]oxy]cyclobutyl]methanol;ethane is sourced from PubChem (CID 177041905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).