3-[[9-(1-cyclobutyl-3,6-dihydro-2H-pyridin-4-yl)-1-methyl-5,6,7,11b-tetrahydro-1H-triazolo[5,1-a][2]benzazepin-7-yl]amino]benzonitrile;2,2,2-trifluoroacetic acid

C30H33F3N6O2 — CID 174217950

IUPAC3-[[9-(1-cyclobutyl-3,6-dihydro-2H-pyridin-4-yl)-1-methyl-5,6,7,11b-tetrahydro-1H-triazolo[5,1-a][2]benzazepin-7-yl]amino]benzonitrile;2,2,2-trifluoroacetic acid
SMILESCC1N=NN2CCC(Nc3cccc(C#N)c3)c3cc(C4=CCN(C5CCC5)CC4)ccc3C12.O=C(O)C(F)(F)F
InChIInChI=1S/C28H32N6.C2HF3O2/c1-19-28-25-9-8-22(21-10-13-33(14-11-21)24-6-3-7-24)17-26(25)27(12-15-34(28)32-31-19)30-23-5-2-4-20(16-23)18-29;3-2(4,5)1(6)7/h2,4-5,8-10,16-17,19,24,27-28,30H,3,6-7,11-15H2,1H3;(H,6,7)
InChIKeyVODVAMAAIAQLCV-UHFFFAOYSA-N
MW566.63 g/mol
LogP6.50
Rot. Bonds4

About 3-[[9-(1-cyclobutyl-3,6-dihydro-2H-pyridin-4-yl)-1-methyl-5,6,7,11b-tetrahydro-1H-triazolo[5,1-a][2]benzazepin-7-yl]amino]benzonitrile;2,2,2-trifluoroacetic acid

3-[[9-(1-cyclobutyl-3,6-dihydro-2H-pyridin-4-yl)-1-methyl-5,6,7,11b-tetrahydro-1H-triazolo[5,1-a][2]benzazepin-7-yl]amino]benzonitrile;2,2,2-trifluoroacetic acid (PubChem CID 174217950) has the molecular formula C30H33F3N6O2 and a molecular weight of 566.63 g/mol. Its IUPAC name is 3-[[9-(1-cyclobutyl-3,6-dihydro-2H-pyridin-4-yl)-1-methyl-5,6,7,11b-tetrahydro-1H-triazolo[5,1-a][2]benzazepin-7-yl]amino]benzonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[9-(1-cyclobutyl-3,6-dihydro-2H-pyridin-4-yl)-1-methyl-5,6,7,11b-tetrahydro-1H-triazolo[5,1-a][2]benzazepin-7-yl]amino]benzonitrile;2,2,2-trifluoroacetic acid
PubChem CID174217950
Molecular FormulaC30H33F3N6O2
Molecular Weight566.63 g/mol
Exact Mass566.26
IUPAC Name3-[[9-(1-cyclobutyl-3,6-dihydro-2H-pyridin-4-yl)-1-methyl-5,6,7,11b-tetrahydro-1H-triazolo[5,1-a][2]benzazepin-7-yl]amino]benzonitrile;2,2,2-trifluoroacetic acid
SMILESCC1N=NN2CCC(Nc3cccc(C#N)c3)c3cc(C4=CCN(C5CCC5)CC4)ccc3C12.O=C(O)C(F)(F)F
InChIInChI=1S/C28H32N6.C2HF3O2/c1-19-28-25-9-8-22(21-10-13-33(14-11-21)24-6-3-7-24)17-26(25)27(12-15-34(28)32-31-19)30-23-5-2-4-20(16-23)18-29;3-2(4,5)1(6)7/h2,4-5,8-10,16-17,19,24,27-28,30H,3,6-7,11-15H2,1H3;(H,6,7)
InChIKeyVODVAMAAIAQLCV-UHFFFAOYSA-N
XLogP6.50
TPSA104.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.63
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[[9-(1-cyclobutyl-3,6-dihydro-2H-pyridin-4-yl)-1-methyl-5,6,7,11b-tetrahydro-1H-triazolo[5,1-a][2]benzazepin-7-yl]amino]benzonitrile;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

Related Compounds

N-(3-chlorophenyl)-9-(1-cyclobutyl-3,6-dihydro-2H-pyridin-4-yl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine;2,2,2-trifluoroacetic acid
CID 172761280
3-[1-[5-(1-cyclohexyl-3,6-dihydro-2H-pyridin-4-yl)-2-[(Z)-1,2-diaminoprop-1-enyl]phenyl]propylamino]benzonitrile
CID 166878357
CID 163972281
CID 163972281
9-(1-cyclopentyl-3,6-dihydro-2H-pyridin-4-yl)-N-(2-fluoro-3-methylphenyl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine
CID 163903865
3-cyano-N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzamide
CID 69182070
3-[(2,6-dimethylcyclohexyl)amino]benzonitrile
CID 43098261
3-[[3-(trifluoromethyl)cyclohexyl]amino]benzonitrile
CID 64757163
N-(3-cyanophenyl)-2-[3-(1,2,3,4-tetrahydroisoquinolin-7-ylcarbamoyl)phenyl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 66654833
N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-phenyltriazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 69182814
3-[(1-cyclopropylpyrrolidin-3-yl)amino]benzonitrile
CID 62981268
N-(1H-indol-5-yl)-1-methyl-9-(1,2,3,6-tetrahydropyridin-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine;2,2,2-trifluoroacetic acid
CID 175991430
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(3-cyanophenyl)acetamide
CID 11940583

Frequently Asked Questions

What is the IUPAC name of 3-[[9-(1-cyclobutyl-3,6-dihydro-2H-pyridin-4-yl)-1-methyl-5,6,7,11b-tetrahydro-1H-triazolo[5,1-a][2]benzazepin-7-yl]amino]benzonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[9-(1-cyclobutyl-3,6-dihydro-2H-pyridin-4-yl)-1-methyl-5,6,7,11b-tetrahydro-1H-triazolo[5,1-a][2]benzazepin-7-yl]amino]benzonitrile;2,2,2-trifluoroacetic acid (CID 174217950) is 3-[[9-(1-cyclobutyl-3,6-dihydro-2H-pyridin-4-yl)-1-methyl-5,6,7,11b-tetrahydro-1H-triazolo[5,1-a][2]benzazepin-7-yl]amino]benzonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[9-(1-cyclobutyl-3,6-dihydro-2H-pyridin-4-yl)-1-methyl-5,6,7,11b-tetrahydro-1H-triazolo[5,1-a][2]benzazepin-7-yl]amino]benzonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[9-(1-cyclobutyl-3,6-dihydro-2H-pyridin-4-yl)-1-methyl-5,6,7,11b-tetrahydro-1H-triazolo[5,1-a][2]benzazepin-7-yl]amino]benzonitrile;2,2,2-trifluoroacetic acid is CC1N=NN2CCC(Nc3cccc(C#N)c3)c3cc(C4=CCN(C5CCC5)CC4)ccc3C12.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[[9-(1-cyclobutyl-3,6-dihydro-2H-pyridin-4-yl)-1-methyl-5,6,7,11b-tetrahydro-1H-triazolo[5,1-a][2]benzazepin-7-yl]amino]benzonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is VODVAMAAIAQLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6.C2HF3O2/c1-19-28-25-9-8-22(21-10-13-33(14-11-21)24-6-3-7-24)17-26(25)27(12-15-34(28)32-31-19)30-23-5-2-4-20(16-23)18-29;3-2(4,5)1(6)7/h2,4-5,8-10,16-17,19,24,27-28,30H,3,6-7,11-15H2,1H3;(H,6,7).
What are the key properties of 3-[[9-(1-cyclobutyl-3,6-dihydro-2H-pyridin-4-yl)-1-methyl-5,6,7,11b-tetrahydro-1H-triazolo[5,1-a][2]benzazepin-7-yl]amino]benzonitrile;2,2,2-trifluoroacetic acid?
3-[[9-(1-cyclobutyl-3,6-dihydro-2H-pyridin-4-yl)-1-methyl-5,6,7,11b-tetrahydro-1H-triazolo[5,1-a][2]benzazepin-7-yl]amino]benzonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 566.63 g/mol, XLogP of 6.50, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[9-(1-cyclobutyl-3,6-dihydro-2H-pyridin-4-yl)-1-methyl-5,6,7,11b-tetrahydro-1H-triazolo[5,1-a][2]benzazepin-7-yl]amino]benzonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 174217950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).