5-bromo-12-(3-fluoro-4-pyridinyl)-8-pentyl-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

C19H17BrF4N6O3 — CID 161053527

IUPAC5-bromo-12-(3-fluoro-4-pyridinyl)-8-pentyl-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
SMILESCCCCCn1c2c(c(=O)n3c(-c4ccncc4F)nnc13)CC(Br)=N2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H16BrFN6O.C2HF3O2/c1-2-3-4-7-24-14-11(8-13(18)21-14)16(26)25-15(22-23-17(24)25)10-5-6-20-9-12(10)19;3-2(4,5)1(6)7/h5-6,9H,2-4,7-8H2,1H3;(H,6,7)
InChIKeyHUQHTLUYPOKVKK-UHFFFAOYSA-N
MW533.28 g/mol
LogP3.90
Rot. Bonds5

About 5-bromo-12-(3-fluoro-4-pyridinyl)-8-pentyl-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-12-(3-fluoro-4-pyridinyl)-8-pentyl-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 161053527) has the molecular formula C19H17BrF4N6O3 and a molecular weight of 533.28 g/mol. Its IUPAC name is 5-bromo-12-(3-fluoro-4-pyridinyl)-8-pentyl-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 Name5-bromo-12-(3-fluoro-4-pyridinyl)-8-pentyl-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 CID161053527
Molecular FormulaC19H17BrF4N6O3
Molecular Weight533.28 g/mol
Exact Mass532.05
IUPAC Name5-bromo-12-(3-fluoro-4-pyridinyl)-8-pentyl-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
SMILESCCCCCn1c2c(c(=O)n3c(-c4ccncc4F)nnc13)CC(Br)=N2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H16BrFN6O.C2HF3O2/c1-2-3-4-7-24-14-11(8-13(18)21-14)16(26)25-15(22-23-17(24)25)10-5-6-20-9-12(10)19;3-2(4,5)1(6)7/h5-6,9H,2-4,7-8H2,1H3;(H,6,7)
InChIKeyHUQHTLUYPOKVKK-UHFFFAOYSA-N
XLogP3.90
TPSA114.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.28
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-bromo-12-(3-fluoro-4-pyridinyl)-8-pentyl-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-12-(3-fluoro-4-pyridinyl)-8-pentyl-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-12-(3-fluoro-4-pyridinyl)-8-pentyl-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 161053527) is 5-bromo-12-(3-fluoro-4-pyridinyl)-8-pentyl-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-12-(3-fluoro-4-pyridinyl)-8-pentyl-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-12-(3-fluoro-4-pyridinyl)-8-pentyl-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(-c4ccncc4F)nnc13)CC(Br)=N2.O=C(O)C(F)(F)F.
What is the InChIKey of 5-bromo-12-(3-fluoro-4-pyridinyl)-8-pentyl-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 HUQHTLUYPOKVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrFN6O.C2HF3O2/c1-2-3-4-7-24-14-11(8-13(18)21-14)16(26)25-15(22-23-17(24)25)10-5-6-20-9-12(10)19;3-2(4,5)1(6)7/h5-6,9H,2-4,7-8H2,1H3;(H,6,7).
What are the key properties of 5-bromo-12-(3-fluoro-4-pyridinyl)-8-pentyl-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-12-(3-fluoro-4-pyridinyl)-8-pentyl-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 533.28 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-12-(3-fluoro-4-pyridinyl)-8-pentyl-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 161053527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).