2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]acetamide;ethanimine

C27H26F4N6O2 — CID 145054679

About 2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]acetamide;ethanimine

2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]acetamide;ethanimine (PubChem CID 145054679) has the molecular formula C27H26F4N6O2 and a molecular weight of 542.54 g/mol. Its IUPAC name is 2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]acetamide;ethanimine.

Molecular Properties

• Compound Name: 2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]acetamide;ethanimine
• PubChem CID: 145054679
• Molecular Formula: C27H26F4N6O2
• Molecular Weight: 542.54 g/mol
• Exact Mass: 542.21
• IUPAC Name: 2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]acetamide;ethanimine
• SMILES: COc1cc(-n2c3c(c4ncnc(N)c42)CCC3)ccc1CC(=O)Nc1cc(C(F)(F)F)ccc1F.[H]/N=C/C
• InChI: InChI=1S/C25H21F4N5O2.C2H5N/c1-36-20-11-15(34-19-4-2-3-16(19)22-23(34)24(30)32-12-31-22)7-5-13(20)9-21(35)33-18-10-14(25(27,28)29)6-8-17(18)26;1-2-3/h5-8,10-12H,2-4,9H2,1H3,(H,33,35)(H2,30,31,32);2-3H,1H3/b;3-2+
• InChIKey: JXZAQMZPPRYRDQ-ZPYUXNTASA-N
• XLogP: 5.49
• TPSA: 118.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.54
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]acetamide;ethanimine?

The IUPAC name of 2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]acetamide;ethanimine (CID 145054679) is 2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]acetamide;ethanimine.

What is the SMILES notation for 2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]acetamide;ethanimine?

The canonical SMILES for 2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]acetamide;ethanimine is COc1cc(-n2c3c(c4ncnc(N)c42)CCC3)ccc1CC(=O)Nc1cc(C(F)(F)F)ccc1F.[H]/N=C/C.

What is the InChIKey of 2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]acetamide;ethanimine?

The InChIKey is JXZAQMZPPRYRDQ-ZPYUXNTASA-N. The full InChI is InChI=1S/C25H21F4N5O2.C2H5N/c1-36-20-11-15(34-19-4-2-3-16(19)22-23(34)24(30)32-12-31-22)7-5-13(20)9-21(35)33-18-10-14(25(27,28)29)6-8-17(18)26;1-2-3/h5-8,10-12H,2-4,9H2,1H3,(H,33,35)(H2,30,31,32);2-3H,1H3/b;3-2+.

What are the key properties of 2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]acetamide;ethanimine?

2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]acetamide;ethanimine has a molecular weight of 542.54 g/mol, XLogP of 5.49, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]acetamide;ethanimine is sourced from PubChem (CID 145054679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).