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),4,10,12,14(18),15-hexaen-16-yl]oxy]acetaldehyde;ethane;methoxyethane

C28H35F5N6O4 — CID 177041777

IUPAC2-[[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),4,10,12,14(18),15-hexaen-16-yl]oxy]acetaldehyde;ethane;methoxyethane
SMILESCC.CCOC.Cc1c(F)c(N)cc(-c2nc3c4c(nc(OCC=O)nc4c2F)NC/C=N/CCC(C)O3)c1C(F)(F)F
InChIInChI=1S/C23H21F5N6O3.C3H8O.C2H6/c1-10-3-4-30-5-6-31-20-14-19(33-22(34-20)36-8-7-35)17(25)18(32-21(14)37-10)12-9-13(29)16(24)11(2)15(12)23(26,27)28;1-3-4-2;1-2/h5,7,9-10H,3-4,6,8,29H2,1-2H3,(H,31,33,34);3H2,1-2H3;1-2H3/b30-5+;;
InChIKeyUGPLFYZLSZIZOB-VBULRBDHSA-N
MW614.62 g/mol
LogP5.79
Rot. Bonds5

About 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),4,10,12,14(18),15-hexaen-16-yl]oxy]acetaldehyde;ethane;methoxyethane

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),4,10,12,14(18),15-hexaen-16-yl]oxy]acetaldehyde;ethane;methoxyethane (PubChem CID 177041777) has the molecular formula C28H35F5N6O4 and a molecular weight of 614.62 g/mol. Its IUPAC name is 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),4,10,12,14(18),15-hexaen-16-yl]oxy]acetaldehyde;ethane;methoxyethane.

Molecular Properties

Compound Name2-[[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),4,10,12,14(18),15-hexaen-16-yl]oxy]acetaldehyde;ethane;methoxyethane
PubChem CID177041777
Molecular FormulaC28H35F5N6O4
Molecular Weight614.62 g/mol
Exact Mass614.26
IUPAC Name2-[[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),4,10,12,14(18),15-hexaen-16-yl]oxy]acetaldehyde;ethane;methoxyethane
SMILESCC.CCOC.Cc1c(F)c(N)cc(-c2nc3c4c(nc(OCC=O)nc4c2F)NC/C=N/CCC(C)O3)c1C(F)(F)F
InChIInChI=1S/C23H21F5N6O3.C3H8O.C2H6/c1-10-3-4-30-5-6-31-20-14-19(33-22(34-20)36-8-7-35)17(25)18(32-21(14)37-10)12-9-13(29)16(24)11(2)15(12)23(26,27)28;1-3-4-2;1-2/h5,7,9-10H,3-4,6,8,29H2,1-2H3,(H,31,33,34);3H2,1-2H3;1-2H3/b30-5+;;
InChIKeyUGPLFYZLSZIZOB-VBULRBDHSA-N
XLogP5.79
TPSA133.84 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.62
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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),4,10,12,14(18),15-hexaen-16-yl]oxy]acetaldehyde;ethane;methoxyethane with MolForge

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Related Compounds

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),4,10,12,14(18),15-hexaen-16-yl]oxy]acetaldehyde
CID 177041778
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]oxy]ethanol
CID 177041416
ethane;2-fluoro-5-(13-fluoro-8-methyl-16-propan-2-yloxy-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-3-methyl-4-(trifluoromethyl)aniline
CID 177041684
5-(16-cyclopentyloxy-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;ethane
CID 177041422
acetaldehyde;ethane;2-fluoro-5-[13-fluoro-6,8-dimethyl-16-[2-(methylamino)butoxy]-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-3-methyl-4-(trifluoromethyl)aniline
CID 177041358
5-[(4Z,8S)-16-[(1,1-dioxothian-2-yl)methoxy]-4-ethylidene-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 177041500
5-[16-(1,4-dioxan-2-ylmethoxy)-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;ethane
CID 177041817
[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
1,2-difluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;ethane;2-fluoro-5-(13-fluoro-16-methoxy-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)-3-methyl-4-(trifluoromethyl)aniline
CID 170595109
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
4-[[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]oxane-4-carbonitrile
CID 177041804
[1-[[(8S)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-6-ethyl-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]cyclopropyl]methanol
CID 177041469

Frequently Asked Questions

What is the IUPAC name of 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),4,10,12,14(18),15-hexaen-16-yl]oxy]acetaldehyde;ethane;methoxyethane?
The IUPAC name of 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),4,10,12,14(18),15-hexaen-16-yl]oxy]acetaldehyde;ethane;methoxyethane (CID 177041777) is 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),4,10,12,14(18),15-hexaen-16-yl]oxy]acetaldehyde;ethane;methoxyethane.
What is the SMILES notation for 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),4,10,12,14(18),15-hexaen-16-yl]oxy]acetaldehyde;ethane;methoxyethane?
The canonical SMILES for 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),4,10,12,14(18),15-hexaen-16-yl]oxy]acetaldehyde;ethane;methoxyethane is CC.CCOC.Cc1c(F)c(N)cc(-c2nc3c4c(nc(OCC=O)nc4c2F)NC/C=N/CCC(C)O3)c1C(F)(F)F.
What is the InChIKey of 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),4,10,12,14(18),15-hexaen-16-yl]oxy]acetaldehyde;ethane;methoxyethane?
The InChIKey is UGPLFYZLSZIZOB-VBULRBDHSA-N. The full InChI is InChI=1S/C23H21F5N6O3.C3H8O.C2H6/c1-10-3-4-30-5-6-31-20-14-19(33-22(34-20)36-8-7-35)17(25)18(32-21(14)37-10)12-9-13(29)16(24)11(2)15(12)23(26,27)28;1-3-4-2;1-2/h5,7,9-10H,3-4,6,8,29H2,1-2H3,(H,31,33,34);3H2,1-2H3;1-2H3/b30-5+;;.
What are the key properties of 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),4,10,12,14(18),15-hexaen-16-yl]oxy]acetaldehyde;ethane;methoxyethane?
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),4,10,12,14(18),15-hexaen-16-yl]oxy]acetaldehyde;ethane;methoxyethane has a molecular weight of 614.62 g/mol, XLogP of 5.79, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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),4,10,12,14(18),15-hexaen-16-yl]oxy]acetaldehyde;ethane;methoxyethane is sourced from PubChem (CID 177041777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).