3-(5-bromo-2-oxo-8-pentyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-12-yl)-N-(pyridin-4-ylmethyl)propanamide;2,2,2-trifluoroacetic acid

C23H25BrF3N7O4 — CID 161396197

About 3-(5-bromo-2-oxo-8-pentyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-12-yl)-N-(pyridin-4-ylmethyl)propanamide;2,2,2-trifluoroacetic acid

3-(5-bromo-2-oxo-8-pentyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-12-yl)-N-(pyridin-4-ylmethyl)propanamide;2,2,2-trifluoroacetic acid (PubChem CID 161396197) has the molecular formula C23H25BrF3N7O4 and a molecular weight of 600.40 g/mol. Its IUPAC name is 3-(5-bromo-2-oxo-8-pentyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-12-yl)-N-(pyridin-4-ylmethyl)propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-(5-bromo-2-oxo-8-pentyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-12-yl)-N-(pyridin-4-ylmethyl)propanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 161396197
• Molecular Formula: C23H25BrF3N7O4
• Molecular Weight: 600.40 g/mol
• Exact Mass: 599.11
• IUPAC Name: 3-(5-bromo-2-oxo-8-pentyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-12-yl)-N-(pyridin-4-ylmethyl)propanamide;2,2,2-trifluoroacetic acid
• SMILES: CCCCCn1c2c(c(=O)n3c(CCC(=O)NCc4ccncc4)nnc13)CC(Br)=N2.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H24BrN7O2.C2HF3O2/c1-2-3-4-11-28-19-15(12-16(22)25-19)20(31)29-17(26-27-21(28)29)5-6-18(30)24-13-14-7-9-23-10-8-14;3-2(4,5)1(6)7/h7-10H,2-6,11-13H2,1H3,(H,24,30);(H,6,7)
• InChIKey: CNLUCDCIMNRJLR-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 143.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.40
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-oxo-8-pentyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-12-yl)-N-(pyridin-4-ylmethyl)propanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-(5-bromo-2-oxo-8-pentyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-12-yl)-N-(pyridin-4-ylmethyl)propanamide;2,2,2-trifluoroacetic acid (CID 161396197) is 3-(5-bromo-2-oxo-8-pentyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-12-yl)-N-(pyridin-4-ylmethyl)propanamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-(5-bromo-2-oxo-8-pentyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-12-yl)-N-(pyridin-4-ylmethyl)propanamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-(5-bromo-2-oxo-8-pentyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-12-yl)-N-(pyridin-4-ylmethyl)propanamide;2,2,2-trifluoroacetic acid is CCCCCn1c2c(c(=O)n3c(CCC(=O)NCc4ccncc4)nnc13)CC(Br)=N2.O=C(O)C(F)(F)F.

What is the InChIKey of 3-(5-bromo-2-oxo-8-pentyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-12-yl)-N-(pyridin-4-ylmethyl)propanamide;2,2,2-trifluoroacetic acid?

The InChIKey is CNLUCDCIMNRJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN7O2.C2HF3O2/c1-2-3-4-11-28-19-15(12-16(22)25-19)20(31)29-17(26-27-21(28)29)5-6-18(30)24-13-14-7-9-23-10-8-14;3-2(4,5)1(6)7/h7-10H,2-6,11-13H2,1H3,(H,24,30);(H,6,7).

What are the key properties of 3-(5-bromo-2-oxo-8-pentyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-12-yl)-N-(pyridin-4-ylmethyl)propanamide;2,2,2-trifluoroacetic acid?

3-(5-bromo-2-oxo-8-pentyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-12-yl)-N-(pyridin-4-ylmethyl)propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 600.40 g/mol, XLogP of 3.34, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-bromo-2-oxo-8-pentyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-12-yl)-N-(pyridin-4-ylmethyl)propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 161396197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).