2-[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]azetidin-2-yl]ethanol

C26H30F5N7O2 — CID 177041514

About 2-[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]azetidin-2-yl]ethanol

2-[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]azetidin-2-yl]ethanol (PubChem CID 177041514) has the molecular formula C26H30F5N7O2 and a molecular weight of 567.56 g/mol. Its IUPAC name is 2-[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]azetidin-2-yl]ethanol.

Molecular Properties

• Compound Name: 2-[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]azetidin-2-yl]ethanol
• PubChem CID: 177041514
• Molecular Formula: C26H30F5N7O2
• Molecular Weight: 567.56 g/mol
• Exact Mass: 567.24
• IUPAC Name: 2-[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]azetidin-2-yl]ethanol
• SMILES: Cc1c(F)c(N)cc(-c2nc3c4c(nc(N5CCC5CCO)nc4c2F)NCCNCCC(C)O3)c1C(F)(F)F
• InChI: InChI=1S/C26H30F5N7O2/c1-12-3-6-33-7-8-34-23-17-22(36-25(37-23)38-9-4-14(38)5-10-39)20(28)21(35-24(17)40-12)15-11-16(32)19(27)13(2)18(15)26(29,30)31/h11-12,14,33,39H,3-10,32H2,1-2H3,(H,34,36,37)
• InChIKey: VQYLCZUXAWOAHR-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 121.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.56
LogP ≤ 5	4.01
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 2-[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]azetidin-2-yl]ethanol?

The IUPAC name of 2-[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]azetidin-2-yl]ethanol (CID 177041514) is 2-[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]azetidin-2-yl]ethanol.

What is the SMILES notation for 2-[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]azetidin-2-yl]ethanol?

The canonical SMILES for 2-[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]azetidin-2-yl]ethanol is Cc1c(F)c(N)cc(-c2nc3c4c(nc(N5CCC5CCO)nc4c2F)NCCNCCC(C)O3)c1C(F)(F)F.

What is the InChIKey of 2-[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]azetidin-2-yl]ethanol?

The InChIKey is VQYLCZUXAWOAHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F5N7O2/c1-12-3-6-33-7-8-34-23-17-22(36-25(37-23)38-9-4-14(38)5-10-39)20(28)21(35-24(17)40-12)15-11-16(32)19(27)13(2)18(15)26(29,30)31/h11-12,14,33,39H,3-10,32H2,1-2H3,(H,34,36,37).

What are the key properties of 2-[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]azetidin-2-yl]ethanol?

2-[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]azetidin-2-yl]ethanol has a molecular weight of 567.56 g/mol, XLogP of 4.01, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[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]azetidin-2-yl]ethanol is sourced from PubChem (CID 177041514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).