5-amino-3-methyl-6-phenylisoquinoline-8-carbonitrile;2,2,2-trifluoroacetic acid

C19H14F3N3O2 — CID 24757144

IUPAC5-amino-3-methyl-6-phenylisoquinoline-8-carbonitrile;2,2,2-trifluoroacetic acid
SMILESCc1cc2c(N)c(-c3ccccc3)cc(C#N)c2cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H13N3.C2HF3O2/c1-11-7-15-16(10-20-11)13(9-18)8-14(17(15)19)12-5-3-2-4-6-12;3-2(4,5)1(6)7/h2-8,10H,19H2,1H3;(H,6,7)
InChIKeyLXYKUDJXRCSUDU-UHFFFAOYSA-N
MW373.33 g/mol
LogP4.30
Rot. Bonds1

About 5-amino-3-methyl-6-phenylisoquinoline-8-carbonitrile;2,2,2-trifluoroacetic acid

5-amino-3-methyl-6-phenylisoquinoline-8-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 24757144) has the molecular formula C19H14F3N3O2 and a molecular weight of 373.33 g/mol. Its IUPAC name is 5-amino-3-methyl-6-phenylisoquinoline-8-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-amino-3-methyl-6-phenylisoquinoline-8-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID24757144
Molecular FormulaC19H14F3N3O2
Molecular Weight373.33 g/mol
Exact Mass373.10
IUPAC Name5-amino-3-methyl-6-phenylisoquinoline-8-carbonitrile;2,2,2-trifluoroacetic acid
SMILESCc1cc2c(N)c(-c3ccccc3)cc(C#N)c2cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H13N3.C2HF3O2/c1-11-7-15-16(10-20-11)13(9-18)8-14(17(15)19)12-5-3-2-4-6-12;3-2(4,5)1(6)7/h2-8,10H,19H2,1H3;(H,6,7)
InChIKeyLXYKUDJXRCSUDU-UHFFFAOYSA-N
XLogP4.30
TPSA100.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.33
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-amino-3-methyl-6-phenylisoquinoline-8-carbonitrile;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-amino-3-methyl-6-phenylisoquinoline-8-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-amino-3-methyl-6-phenylisoquinoline-8-carbonitrile;2,2,2-trifluoroacetic acid (CID 24757144) is 5-amino-3-methyl-6-phenylisoquinoline-8-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-amino-3-methyl-6-phenylisoquinoline-8-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-amino-3-methyl-6-phenylisoquinoline-8-carbonitrile;2,2,2-trifluoroacetic acid is Cc1cc2c(N)c(-c3ccccc3)cc(C#N)c2cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-amino-3-methyl-6-phenylisoquinoline-8-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is LXYKUDJXRCSUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3.C2HF3O2/c1-11-7-15-16(10-20-11)13(9-18)8-14(17(15)19)12-5-3-2-4-6-12;3-2(4,5)1(6)7/h2-8,10H,19H2,1H3;(H,6,7).
What are the key properties of 5-amino-3-methyl-6-phenylisoquinoline-8-carbonitrile;2,2,2-trifluoroacetic acid?
5-amino-3-methyl-6-phenylisoquinoline-8-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 373.33 g/mol, XLogP of 4.30, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-methyl-6-phenylisoquinoline-8-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24757144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).