2-[2-[[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]oxymethyl]pyrrolidin-1-yl]-N,N-dimethylacetamide;ethane

C32H43F5N8O3 — CID 170594616

About 2-[2-[[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]oxymethyl]pyrrolidin-1-yl]-N,N-dimethylacetamide;ethane

2-[2-[[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]oxymethyl]pyrrolidin-1-yl]-N,N-dimethylacetamide;ethane (PubChem CID 170594616) has the molecular formula C32H43F5N8O3 and a molecular weight of 682.74 g/mol. Its IUPAC name is 2-[2-[[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]oxymethyl]pyrrolidin-1-yl]-N,N-dimethylacetamide;ethane.

Molecular Properties

• Compound Name: 2-[2-[[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]oxymethyl]pyrrolidin-1-yl]-N,N-dimethylacetamide;ethane
• PubChem CID: 170594616
• Molecular Formula: C32H43F5N8O3
• Molecular Weight: 682.74 g/mol
• Exact Mass: 682.34
• IUPAC Name: 2-[2-[[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]oxymethyl]pyrrolidin-1-yl]-N,N-dimethylacetamide;ethane
• SMILES: CC.Cc1c(F)c(N)cc(-c2nc3c4c(nc(OCC5CCCN5CC(=O)N(C)C)nc4c2F)NCCNCCC(C)O3)c1C(F)(F)F
• InChI: InChI=1S/C30H37F5N8O3.C2H6/c1-15-7-8-37-9-10-38-27-21-26(40-29(41-27)45-14-17-6-5-11-43(17)13-20(44)42(3)4)24(32)25(39-28(21)46-15)18-12-19(36)23(31)16(2)22(18)30(33,34)35;1-2/h12,15,17,37H,5-11,13-14,36H2,1-4H3,(H,38,40,41);1-2H3
• InChIKey: USENIYYMFWEKEY-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 130.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.74
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[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]oxymethyl]pyrrolidin-1-yl]-N,N-dimethylacetamide;ethane?

The IUPAC name of 2-[2-[[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]oxymethyl]pyrrolidin-1-yl]-N,N-dimethylacetamide;ethane (CID 170594616) is 2-[2-[[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]oxymethyl]pyrrolidin-1-yl]-N,N-dimethylacetamide;ethane.

What is the SMILES notation for 2-[2-[[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]oxymethyl]pyrrolidin-1-yl]-N,N-dimethylacetamide;ethane?

The canonical SMILES for 2-[2-[[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]oxymethyl]pyrrolidin-1-yl]-N,N-dimethylacetamide;ethane is CC.Cc1c(F)c(N)cc(-c2nc3c4c(nc(OCC5CCCN5CC(=O)N(C)C)nc4c2F)NCCNCCC(C)O3)c1C(F)(F)F.

What is the InChIKey of 2-[2-[[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]oxymethyl]pyrrolidin-1-yl]-N,N-dimethylacetamide;ethane?

The InChIKey is USENIYYMFWEKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F5N8O3.C2H6/c1-15-7-8-37-9-10-38-27-21-26(40-29(41-27)45-14-17-6-5-11-43(17)13-20(44)42(3)4)24(32)25(39-28(21)46-15)18-12-19(36)23(31)16(2)22(18)30(33,34)35;1-2/h12,15,17,37H,5-11,13-14,36H2,1-4H3,(H,38,40,41);1-2H3.

What are the key properties of 2-[2-[[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]oxymethyl]pyrrolidin-1-yl]-N,N-dimethylacetamide;ethane?

2-[2-[[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]oxymethyl]pyrrolidin-1-yl]-N,N-dimethylacetamide;ethane has a molecular weight of 682.74 g/mol, XLogP of 5.01, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[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]oxymethyl]pyrrolidin-1-yl]-N,N-dimethylacetamide;ethane is sourced from PubChem (CID 170594616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).