5-[16-[[1-(2,2-difluoroethyl)azetidin-3-yl]methoxy]-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-12-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline

C27H30F7N7O2 — CID 170595028

About 5-[16-[[1-(2,2-difluoroethyl)azetidin-3-yl]methoxy]-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-12-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline

5-[16-[[1-(2,2-difluoroethyl)azetidin-3-yl]methoxy]-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-12-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline (PubChem CID 170595028) has the molecular formula C27H30F7N7O2 and a molecular weight of 617.57 g/mol. Its IUPAC name is 5-[16-[[1-(2,2-difluoroethyl)azetidin-3-yl]methoxy]-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-12-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline.

Molecular Properties

• Compound Name: 5-[16-[[1-(2,2-difluoroethyl)azetidin-3-yl]methoxy]-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-12-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline
• PubChem CID: 170595028
• Molecular Formula: C27H30F7N7O2
• Molecular Weight: 617.57 g/mol
• Exact Mass: 617.23
• IUPAC Name: 5-[16-[[1-(2,2-difluoroethyl)azetidin-3-yl]methoxy]-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-12-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline
• SMILES: Cc1c(F)c(N)cc(-c2nc3c4c(nc(OCC5CN(CC(F)F)C5)nc4c2F)NCCNCCC(C)O3)c1C(F)(F)F
• InChI: InChI=1S/C27H30F7N7O2/c1-12-3-4-36-5-6-37-24-18-23(39-26(40-24)42-11-14-8-41(9-14)10-17(28)29)21(31)22(38-25(18)43-12)15-7-16(35)20(30)13(2)19(15)27(32,33)34/h7,12,14,17,36H,3-6,8-11,35H2,1-2H3,(H,37,39,40)
• InChIKey: AOSKRYDIQIYHHP-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 110.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.57
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	3
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 5-[16-[[1-(2,2-difluoroethyl)azetidin-3-yl]methoxy]-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-12-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline?

The IUPAC name of 5-[16-[[1-(2,2-difluoroethyl)azetidin-3-yl]methoxy]-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-12-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline (CID 170595028) is 5-[16-[[1-(2,2-difluoroethyl)azetidin-3-yl]methoxy]-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-12-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline.

What is the SMILES notation for 5-[16-[[1-(2,2-difluoroethyl)azetidin-3-yl]methoxy]-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-12-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline?

The canonical SMILES for 5-[16-[[1-(2,2-difluoroethyl)azetidin-3-yl]methoxy]-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-12-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline is Cc1c(F)c(N)cc(-c2nc3c4c(nc(OCC5CN(CC(F)F)C5)nc4c2F)NCCNCCC(C)O3)c1C(F)(F)F.

What is the InChIKey of 5-[16-[[1-(2,2-difluoroethyl)azetidin-3-yl]methoxy]-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-12-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline?

The InChIKey is AOSKRYDIQIYHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F7N7O2/c1-12-3-4-36-5-6-37-24-18-23(39-26(40-24)42-11-14-8-41(9-14)10-17(28)29)21(31)22(38-25(18)43-12)15-7-16(35)20(30)13(2)19(15)27(32,33)34/h7,12,14,17,36H,3-6,8-11,35H2,1-2H3,(H,37,39,40).

What are the key properties of 5-[16-[[1-(2,2-difluoroethyl)azetidin-3-yl]methoxy]-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-12-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline?

5-[16-[[1-(2,2-difluoroethyl)azetidin-3-yl]methoxy]-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-12-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline has a molecular weight of 617.57 g/mol, XLogP of 4.63, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[16-[[1-(2,2-difluoroethyl)azetidin-3-yl]methoxy]-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-12-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline is sourced from PubChem (CID 170595028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).