(5E)-6-fluoro-3-imino-8-methyl-5-[(E)-prop-1-enyl]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]nona-5,7-dien-1-one

C19H23F4N5O — CID 167096811

IUPAC(5E)-6-fluoro-3-imino-8-methyl-5-[(E)-prop-1-enyl]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]nona-5,7-dien-1-one
SMILES[H]/N=C(\CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)CC(/C=C/C)=C(\F)C=C(C)C
InChIInChI=1S/C19H23F4N5O/c1-4-5-13(15(20)8-12(2)3)9-14(24)10-17(29)27-6-7-28-16(11-27)25-26-18(28)19(21,22)23/h4-5,8,24H,6-7,9-11H2,1-3H3/b5-4+,15-13-,24-14-
InChIKeyJYIQWOFIXSPIIU-BKPDJKICSA-N
MW413.42 g/mol
LogP4.20
Rot. Bonds6

About (5E)-6-fluoro-3-imino-8-methyl-5-[(E)-prop-1-enyl]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]nona-5,7-dien-1-one

(5E)-6-fluoro-3-imino-8-methyl-5-[(E)-prop-1-enyl]-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 167096811) has the molecular formula C19H23F4N5O and a molecular weight of 413.42 g/mol. Its IUPAC name is (5E)-6-fluoro-3-imino-8-methyl-5-[(E)-prop-1-enyl]-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(5E)-6-fluoro-3-imino-8-methyl-5-[(E)-prop-1-enyl]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]nona-5,7-dien-1-one
PubChem CID167096811
Molecular FormulaC19H23F4N5O
Molecular Weight413.42 g/mol
Exact Mass413.18
IUPAC Name(5E)-6-fluoro-3-imino-8-methyl-5-[(E)-prop-1-enyl]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]nona-5,7-dien-1-one
SMILES[H]/N=C(\CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)CC(/C=C/C)=C(\F)C=C(C)C
InChIInChI=1S/C19H23F4N5O/c1-4-5-13(15(20)8-12(2)3)9-14(24)10-17(29)27-6-7-28-16(11-27)25-26-18(28)19(21,22)23/h4-5,8,24H,6-7,9-11H2,1-3H3/b5-4+,15-13-,24-14-
InChIKeyJYIQWOFIXSPIIU-BKPDJKICSA-N
XLogP4.20
TPSA74.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (5E)-6-fluoro-3-imino-8-methyl-5-[(E)-prop-1-enyl]-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

Frequently Asked Questions

What is the IUPAC name of (5E)-6-fluoro-3-imino-8-methyl-5-[(E)-prop-1-enyl]-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 (5E)-6-fluoro-3-imino-8-methyl-5-[(E)-prop-1-enyl]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]nona-5,7-dien-1-one (CID 167096811) is (5E)-6-fluoro-3-imino-8-methyl-5-[(E)-prop-1-enyl]-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 (5E)-6-fluoro-3-imino-8-methyl-5-[(E)-prop-1-enyl]-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 (5E)-6-fluoro-3-imino-8-methyl-5-[(E)-prop-1-enyl]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]nona-5,7-dien-1-one is [H]/N=C(\CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)CC(/C=C/C)=C(\F)C=C(C)C.
What is the InChIKey of (5E)-6-fluoro-3-imino-8-methyl-5-[(E)-prop-1-enyl]-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 JYIQWOFIXSPIIU-BKPDJKICSA-N. The full InChI is InChI=1S/C19H23F4N5O/c1-4-5-13(15(20)8-12(2)3)9-14(24)10-17(29)27-6-7-28-16(11-27)25-26-18(28)19(21,22)23/h4-5,8,24H,6-7,9-11H2,1-3H3/b5-4+,15-13-,24-14-.
What are the key properties of (5E)-6-fluoro-3-imino-8-methyl-5-[(E)-prop-1-enyl]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]nona-5,7-dien-1-one?
(5E)-6-fluoro-3-imino-8-methyl-5-[(E)-prop-1-enyl]-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 413.42 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-6-fluoro-3-imino-8-methyl-5-[(E)-prop-1-enyl]-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 167096811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).