(3R)-3-amino-1-[8-ethyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride

C18H20ClF6N5O — CID 45265953

IUPAC(3R)-3-amino-1-[8-ethyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
SMILESCCC1c2nnc(C(F)(F)F)n2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl
InChIInChI=1S/C18H19F6N5O.ClH/c1-2-14-16-26-27-17(18(22,23)24)29(16)4-3-28(14)15(30)7-10(25)5-9-6-12(20)13(21)8-11(9)19;/h6,8,10,14H,2-5,7,25H2,1H3;1H/t10-,14?;/m1./s1
InChIKeyIISVEMRUXSLANN-WXGKZINCSA-N
MW471.83 g/mol
LogP3.39
Rot. Bonds5

About (3R)-3-amino-1-[8-ethyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride

(3R)-3-amino-1-[8-ethyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride (PubChem CID 45265953) has the molecular formula C18H20ClF6N5O and a molecular weight of 471.83 g/mol. Its IUPAC name is (3R)-3-amino-1-[8-ethyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride.

Molecular Properties

Compound Name(3R)-3-amino-1-[8-ethyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
PubChem CID45265953
Molecular FormulaC18H20ClF6N5O
Molecular Weight471.83 g/mol
Exact Mass471.13
IUPAC Name(3R)-3-amino-1-[8-ethyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
SMILESCCC1c2nnc(C(F)(F)F)n2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl
InChIInChI=1S/C18H19F6N5O.ClH/c1-2-14-16-26-27-17(18(22,23)24)29(16)4-3-28(14)15(30)7-10(25)5-9-6-12(20)13(21)8-11(9)19;/h6,8,10,14H,2-5,7,25H2,1H3;1H/t10-,14?;/m1./s1
InChIKeyIISVEMRUXSLANN-WXGKZINCSA-N
XLogP3.39
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.83
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze (3R)-3-amino-1-[8-ethyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride 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 (3R)-3-amino-1-[8-ethyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride?
The IUPAC name of (3R)-3-amino-1-[8-ethyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride (CID 45265953) is (3R)-3-amino-1-[8-ethyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride.
What is the SMILES notation for (3R)-3-amino-1-[8-ethyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride?
The canonical SMILES for (3R)-3-amino-1-[8-ethyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride is CCC1c2nnc(C(F)(F)F)n2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl.
What is the InChIKey of (3R)-3-amino-1-[8-ethyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride?
The InChIKey is IISVEMRUXSLANN-WXGKZINCSA-N. The full InChI is InChI=1S/C18H19F6N5O.ClH/c1-2-14-16-26-27-17(18(22,23)24)29(16)4-3-28(14)15(30)7-10(25)5-9-6-12(20)13(21)8-11(9)19;/h6,8,10,14H,2-5,7,25H2,1H3;1H/t10-,14?;/m1./s1.
What are the key properties of (3R)-3-amino-1-[8-ethyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride?
(3R)-3-amino-1-[8-ethyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride has a molecular weight of 471.83 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-1-[8-ethyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride is sourced from PubChem (CID 45265953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).