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

C20H20BrF3N6O3 — CID 162199395

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

5-bromo-8-pentyl-12-(pyridin-4-ylmethyl)-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one;2,2,2-trifluoroacetic acid (PubChem CID 162199395) has the molecular formula C20H20BrF3N6O3 and a molecular weight of 529.32 g/mol. Its IUPAC name is 5-bromo-8-pentyl-12-(pyridin-4-ylmethyl)-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-bromo-8-pentyl-12-(pyridin-4-ylmethyl)-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one;2,2,2-trifluoroacetic acid
• PubChem CID: 162199395
• Molecular Formula: C20H20BrF3N6O3
• Molecular Weight: 529.32 g/mol
• Exact Mass: 528.07
• IUPAC Name: 5-bromo-8-pentyl-12-(pyridin-4-ylmethyl)-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one;2,2,2-trifluoroacetic acid
• SMILES: CCCCCn1c2c(c(=O)n3c(Cc4ccncc4)nnc13)CC(Br)=N2.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H19BrN6O.C2HF3O2/c1-2-3-4-9-24-16-13(11-14(19)21-16)17(26)25-15(22-23-18(24)25)10-12-5-7-20-8-6-12;3-2(4,5)1(6)7/h5-8H,2-4,9-11H2,1H3;(H,6,7)
• InChIKey: QJNIFWKJWYMMBE-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 114.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.32
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-bromo-8-pentyl-12-(pyridin-4-ylmethyl)-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one;2,2,2-trifluoroacetic acid (CID 162199395) is 5-bromo-8-pentyl-12-(pyridin-4-ylmethyl)-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 5-bromo-8-pentyl-12-(pyridin-4-ylmethyl)-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one;2,2,2-trifluoroacetic acid is CCCCCn1c2c(c(=O)n3c(Cc4ccncc4)nnc13)CC(Br)=N2.O=C(O)C(F)(F)F.

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

The InChIKey is QJNIFWKJWYMMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN6O.C2HF3O2/c1-2-3-4-9-24-16-13(11-14(19)21-16)17(26)25-15(22-23-18(24)25)10-12-5-7-20-8-6-12;3-2(4,5)1(6)7/h5-8H,2-4,9-11H2,1H3;(H,6,7).

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

5-bromo-8-pentyl-12-(pyridin-4-ylmethyl)-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 529.32 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-8-pentyl-12-(pyridin-4-ylmethyl)-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162199395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).