3-amino-5-ethyl-8-fluoro-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]non-6-en-1-one

C17H25F4N5O — CID 123209303

IUPAC3-amino-5-ethyl-8-fluoro-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]non-6-en-1-one
SMILESCCC(C=CC(C)F)CC(N)CC(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C17H25F4N5O/c1-3-12(5-4-11(2)18)8-13(22)9-15(27)25-6-7-26-14(10-25)23-24-16(26)17(19,20)21/h4-5,11-13H,3,6-10,22H2,1-2H3
InChIKeyOAFJAPULLWCDBX-UHFFFAOYSA-N
MW391.41 g/mol
LogP2.69
Rot. Bonds7

About 3-amino-5-ethyl-8-fluoro-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]non-6-en-1-one

3-amino-5-ethyl-8-fluoro-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]non-6-en-1-one (PubChem CID 123209303) has the molecular formula C17H25F4N5O and a molecular weight of 391.41 g/mol. Its IUPAC name is 3-amino-5-ethyl-8-fluoro-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]non-6-en-1-one.

Molecular Properties

Compound Name3-amino-5-ethyl-8-fluoro-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]non-6-en-1-one
PubChem CID123209303
Molecular FormulaC17H25F4N5O
Molecular Weight391.41 g/mol
Exact Mass391.20
IUPAC Name3-amino-5-ethyl-8-fluoro-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]non-6-en-1-one
SMILESCCC(C=CC(C)F)CC(N)CC(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C17H25F4N5O/c1-3-12(5-4-11(2)18)8-13(22)9-15(27)25-6-7-26-14(10-25)23-24-16(26)17(19,20)21/h4-5,11-13H,3,6-10,22H2,1-2H3
InChIKeyOAFJAPULLWCDBX-UHFFFAOYSA-N
XLogP2.69
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-amino-5-ethyl-8-fluoro-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]non-6-en-1-one 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

(3R,5E,7E)-3-amino-5-ethenyl-6,8,9-trifluoro-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]nona-5,7-dien-1-one
CID 88870726
(3S)-3-amino-4-(3,4,6-trifluorocyclohexa-2,4-dien-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one
CID 89734321
3-amino-1-[3-(1,1-difluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(3,4,6-trifluorocyclohexa-2,4-dien-1-yl)butan-1-one
CID 123187937
3-(5,5-difluoro-2,3-dihydro-1H-pentalen-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one
CID 123354450
3-amino-1-[1-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-yl]-4-(2,4,5-trifluorocyclohexa-1,3-dien-1-yl)butan-1-one
CID 123859011
3-amino-3-(5,5-difluoro-2,3-dihydro-1H-pentalen-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one
CID 123928898
3-amino-3-(1,2,3,5-tetrahydropentalen-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one
CID 124023787
tert-butyl N-[(2R)-4-oxo-1-[(2R,5S)-2,4,5-trifluorocyclohex-3-en-1-yl]-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate
CID 126633076
(3R)-3-amino-4-(2,4,5-trifluorocyclohepta-1,3,5,6-tetraen-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one
CID 132041388
4-(1,4,6-trifluorocyclohexa-2,4-dien-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butane-1,3-dione
CID 141740047
(3R)-3-amino-4-(3,4,6-trifluorocyclohex-3-en-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one
CID 143959441
(3R)-3-amino-4-(3,4,6-trifluorocyclohexa-1,3-dien-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one
CID 143959448

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-ethyl-8-fluoro-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]non-6-en-1-one?
The IUPAC name of 3-amino-5-ethyl-8-fluoro-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]non-6-en-1-one (CID 123209303) is 3-amino-5-ethyl-8-fluoro-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]non-6-en-1-one.
What is the SMILES notation for 3-amino-5-ethyl-8-fluoro-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]non-6-en-1-one?
The canonical SMILES for 3-amino-5-ethyl-8-fluoro-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]non-6-en-1-one is CCC(C=CC(C)F)CC(N)CC(=O)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of 3-amino-5-ethyl-8-fluoro-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]non-6-en-1-one?
The InChIKey is OAFJAPULLWCDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F4N5O/c1-3-12(5-4-11(2)18)8-13(22)9-15(27)25-6-7-26-14(10-25)23-24-16(26)17(19,20)21/h4-5,11-13H,3,6-10,22H2,1-2H3.
What are the key properties of 3-amino-5-ethyl-8-fluoro-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]non-6-en-1-one?
3-amino-5-ethyl-8-fluoro-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]non-6-en-1-one has a molecular weight of 391.41 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-ethyl-8-fluoro-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]non-6-en-1-one is sourced from PubChem (CID 123209303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).