5-[2-oxo-2-[8-[[3-(trifluoromethoxy)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethyl]pyridine-2-carboxylic acid

C26H21F3N4O4 — CID 66549122

About 5-[2-oxo-2-[8-[[3-(trifluoromethoxy)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethyl]pyridine-2-carboxylic acid

5-[2-oxo-2-[8-[[3-(trifluoromethoxy)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethyl]pyridine-2-carboxylic acid (PubChem CID 66549122) has the molecular formula C26H21F3N4O4 and a molecular weight of 510.47 g/mol. Its IUPAC name is 5-[2-oxo-2-[8-[[3-(trifluoromethoxy)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-oxo-2-[8-[[3-(trifluoromethoxy)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethyl]pyridine-2-carboxylic acid
• PubChem CID: 66549122
• Molecular Formula: C26H21F3N4O4
• Molecular Weight: 510.47 g/mol
• Exact Mass: 510.15
• IUPAC Name: 5-[2-oxo-2-[8-[[3-(trifluoromethoxy)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethyl]pyridine-2-carboxylic acid
• SMILES: O=C(O)c1ccc(CC(=O)N2CCc3c(n(Cc4cccc(OC(F)(F)F)c4)c4ncccc34)C2)cn1
• InChI: InChI=1S/C26H21F3N4O4/c27-26(28,29)37-18-4-1-3-17(11-18)14-33-22-15-32(10-8-19(22)20-5-2-9-30-24(20)33)23(34)12-16-6-7-21(25(35)36)31-13-16/h1-7,9,11,13H,8,10,12,14-15H2,(H,35,36)
• InChIKey: CFVVKJKWAZJXFD-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 97.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.47
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[2-oxo-2-[8-[[3-(trifluoromethoxy)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethyl]pyridine-2-carboxylic acid?

The IUPAC name of 5-[2-oxo-2-[8-[[3-(trifluoromethoxy)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethyl]pyridine-2-carboxylic acid (CID 66549122) is 5-[2-oxo-2-[8-[[3-(trifluoromethoxy)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethyl]pyridine-2-carboxylic acid.

What is the SMILES notation for 5-[2-oxo-2-[8-[[3-(trifluoromethoxy)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethyl]pyridine-2-carboxylic acid?

The canonical SMILES for 5-[2-oxo-2-[8-[[3-(trifluoromethoxy)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethyl]pyridine-2-carboxylic acid is O=C(O)c1ccc(CC(=O)N2CCc3c(n(Cc4cccc(OC(F)(F)F)c4)c4ncccc34)C2)cn1.

What is the InChIKey of 5-[2-oxo-2-[8-[[3-(trifluoromethoxy)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethyl]pyridine-2-carboxylic acid?

The InChIKey is CFVVKJKWAZJXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N4O4/c27-26(28,29)37-18-4-1-3-17(11-18)14-33-22-15-32(10-8-19(22)20-5-2-9-30-24(20)33)23(34)12-16-6-7-21(25(35)36)31-13-16/h1-7,9,11,13H,8,10,12,14-15H2,(H,35,36).

What are the key properties of 5-[2-oxo-2-[8-[[3-(trifluoromethoxy)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethyl]pyridine-2-carboxylic acid?

5-[2-oxo-2-[8-[[3-(trifluoromethoxy)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethyl]pyridine-2-carboxylic acid has a molecular weight of 510.47 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-oxo-2-[8-[[3-(trifluoromethoxy)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 66549122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).