N-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C22H17F3N6 — CID 30096596

IUPACN-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESFC(F)(F)c1nnc2ccc(NC[C@@H](c3ccccc3)c3c[nH]c4ccccc34)nn12
InChIInChI=1S/C22H17F3N6/c23-22(24,25)21-29-28-20-11-10-19(30-31(20)21)27-12-16(14-6-2-1-3-7-14)17-13-26-18-9-5-4-8-15(17)18/h1-11,13,16,26H,12H2,(H,27,30)/t16-/m0/s1
InChIKeyBVABQSKIUJXXGQ-INIZCTEOSA-N
MW422.41 g/mol
LogP4.87
Rot. Bonds5

About N-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

N-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 30096596) has the molecular formula C22H17F3N6 and a molecular weight of 422.41 g/mol. Its IUPAC name is N-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID30096596
Molecular FormulaC22H17F3N6
Molecular Weight422.41 g/mol
Exact Mass422.15
IUPAC NameN-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESFC(F)(F)c1nnc2ccc(NC[C@@H](c3ccccc3)c3c[nH]c4ccccc34)nn12
InChIInChI=1S/C22H17F3N6/c23-22(24,25)21-29-28-20-11-10-19(30-31(20)21)27-12-16(14-6-2-1-3-7-14)17-13-26-18-9-5-4-8-15(17)18/h1-11,13,16,26H,12H2,(H,27,30)/t16-/m0/s1
InChIKeyBVABQSKIUJXXGQ-INIZCTEOSA-N
XLogP4.87
TPSA70.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine 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-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 30096599
N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133424819
(1R)-1-(2-fluorophenyl)-2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]ethanol
CID 94809269
1,1-difluoro-3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propan-2-ol
CID 103731282
methyl (2S)-2-hydroxy-3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propanoate
CID 97351854
N-[2-(1H-indol-3-yl)-2-phenylethyl]pyrimidin-2-amine
CID 55346930
N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 106950542
(1S)-1-(furan-2-yl)-N,N-dimethyl-N'-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethane-1,2-diamine
CID 94805960
6-[[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]amino]pyridine-3-carbonitrile
CID 93250153
N-[2-(1,3-benzothiazol-2-yl)propyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 71846727
N-[2-(1H-indol-3-yl)-2-phenylethyl]-5-nitropyridin-2-amine
CID 46817468
N-[2-(2-methylphenoxy)butyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133336408

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of N-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 30096596) is N-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for N-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for N-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is FC(F)(F)c1nnc2ccc(NC[C@@H](c3ccccc3)c3c[nH]c4ccccc34)nn12.
What is the InChIKey of N-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is BVABQSKIUJXXGQ-INIZCTEOSA-N. The full InChI is InChI=1S/C22H17F3N6/c23-22(24,25)21-29-28-20-11-10-19(30-31(20)21)27-12-16(14-6-2-1-3-7-14)17-13-26-18-9-5-4-8-15(17)18/h1-11,13,16,26H,12H2,(H,27,30)/t16-/m0/s1.
What are the key properties of N-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
N-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 422.41 g/mol, XLogP of 4.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 30096596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).