(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

C17H19F6N5O — CID 88870726

IUPAC(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
SMILESC=C/C(C[C@@H](N)CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)=C(F)\C=C(\F)CF
InChIInChI=1S/C17H19F6N5O/c1-2-10(13(20)6-11(19)8-18)5-12(24)7-15(29)27-3-4-28-14(9-27)25-26-16(28)17(21,22)23/h2,6,12H,1,3-5,7-9,24H2/b11-6+,13-10-/t12-/m1/s1
InChIKeyACEVWZNFRRVYPG-MAQDMXSFSA-N
MW423.36 g/mol
LogP2.98
Rot. Bonds7

About (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

(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 (PubChem CID 88870726) has the molecular formula C17H19F6N5O and a molecular weight of 423.36 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID88870726
Molecular FormulaC17H19F6N5O
Molecular Weight423.36 g/mol
Exact Mass423.15
IUPAC Name(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
SMILESC=C/C(C[C@@H](N)CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)=C(F)\C=C(\F)CF
InChIInChI=1S/C17H19F6N5O/c1-2-10(13(20)6-11(19)8-18)5-12(24)7-15(29)27-3-4-28-14(9-27)25-26-16(28)17(21,22)23/h2,6,12H,1,3-5,7-9,24H2/b11-6+,13-10-/t12-/m1/s1
InChIKeyACEVWZNFRRVYPG-MAQDMXSFSA-N
XLogP2.98
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.36
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 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

(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
(6E,8E)-7,8,10-trifluoro-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]undeca-6,8,10-triene-1,3-dione
CID 118476140
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-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
1-[5,8-dimethyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-(1-fluoroethenyl)hexa-3,5-dien-1-one
CID 123302916
1-[5,5-Dimethyl-3-(trifluoromethyl)-6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-(1-fluoroethenyl)hexa-3,5-dien-1-one
CID 123573784
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
(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-(2,4,5-trifluorocyclohexa-1,3-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 132042372
CID 142943154
CID 142943154

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C/C(C[C@@H](N)CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)=C(F)\C=C(\F)CF.
What is the InChIKey of (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?
The InChIKey is ACEVWZNFRRVYPG-MAQDMXSFSA-N. The full InChI is InChI=1S/C17H19F6N5O/c1-2-10(13(20)6-11(19)8-18)5-12(24)7-15(29)27-3-4-28-14(9-27)25-26-16(28)17(21,22)23/h2,6,12H,1,3-5,7-9,24H2/b11-6+,13-10-/t12-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 423.36 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 88870726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).