(5E,7E)-3-amino-6,8-difluoro-5-[(E)-2-fluoroprop-1-enyl]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]nona-5,7-dien-1-one

C19H22F6N4O — CID 143827408

IUPAC(5E,7E)-3-amino-6,8-difluoro-5-[(E)-2-fluoroprop-1-enyl]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]nona-5,7-dien-1-one
SMILESC/C(F)=C\C(F)=C(/C=C(\C)F)CC(N)CC(=O)N1CCn2c(cnc2C(F)(F)F)C1
InChIInChI=1S/C19H22F6N4O/c1-11(20)5-13(16(22)6-12(2)21)7-14(26)8-17(30)28-3-4-29-15(10-28)9-27-18(29)19(23,24)25/h5-6,9,14H,3-4,7-8,10,26H2,1-2H3/b11-5+,12-6+,16-13-
InChIKeyKWTKHRIXJVLRTO-VCADKQAXSA-N
MW436.40 g/mol
LogP4.32
Rot. Bonds6

About (5E,7E)-3-amino-6,8-difluoro-5-[(E)-2-fluoroprop-1-enyl]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]nona-5,7-dien-1-one

(5E,7E)-3-amino-6,8-difluoro-5-[(E)-2-fluoroprop-1-enyl]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]nona-5,7-dien-1-one (PubChem CID 143827408) has the molecular formula C19H22F6N4O and a molecular weight of 436.40 g/mol. Its IUPAC name is (5E,7E)-3-amino-6,8-difluoro-5-[(E)-2-fluoroprop-1-enyl]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]nona-5,7-dien-1-one.

Molecular Properties

Compound Name(5E,7E)-3-amino-6,8-difluoro-5-[(E)-2-fluoroprop-1-enyl]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]nona-5,7-dien-1-one
PubChem CID143827408
Molecular FormulaC19H22F6N4O
Molecular Weight436.40 g/mol
Exact Mass436.17
IUPAC Name(5E,7E)-3-amino-6,8-difluoro-5-[(E)-2-fluoroprop-1-enyl]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]nona-5,7-dien-1-one
SMILESC/C(F)=C\C(F)=C(/C=C(\C)F)CC(N)CC(=O)N1CCn2c(cnc2C(F)(F)F)C1
InChIInChI=1S/C19H22F6N4O/c1-11(20)5-13(16(22)6-12(2)21)7-14(26)8-17(30)28-3-4-29-15(10-28)9-27-18(29)19(23,24)25/h5-6,9,14H,3-4,7-8,10,26H2,1-2H3/b11-5+,12-6+,16-13-
InChIKeyKWTKHRIXJVLRTO-VCADKQAXSA-N
XLogP4.32
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.40
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5E,7E)-3-amino-6,8-difluoro-5-[(E)-2-fluoroprop-1-enyl]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]nona-5,7-dien-1-one?
The IUPAC name of (5E,7E)-3-amino-6,8-difluoro-5-[(E)-2-fluoroprop-1-enyl]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]nona-5,7-dien-1-one (CID 143827408) is (5E,7E)-3-amino-6,8-difluoro-5-[(E)-2-fluoroprop-1-enyl]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]nona-5,7-dien-1-one.
What is the SMILES notation for (5E,7E)-3-amino-6,8-difluoro-5-[(E)-2-fluoroprop-1-enyl]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]nona-5,7-dien-1-one?
The canonical SMILES for (5E,7E)-3-amino-6,8-difluoro-5-[(E)-2-fluoroprop-1-enyl]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]nona-5,7-dien-1-one is C/C(F)=C\C(F)=C(/C=C(\C)F)CC(N)CC(=O)N1CCn2c(cnc2C(F)(F)F)C1.
What is the InChIKey of (5E,7E)-3-amino-6,8-difluoro-5-[(E)-2-fluoroprop-1-enyl]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]nona-5,7-dien-1-one?
The InChIKey is KWTKHRIXJVLRTO-VCADKQAXSA-N. The full InChI is InChI=1S/C19H22F6N4O/c1-11(20)5-13(16(22)6-12(2)21)7-14(26)8-17(30)28-3-4-29-15(10-28)9-27-18(29)19(23,24)25/h5-6,9,14H,3-4,7-8,10,26H2,1-2H3/b11-5+,12-6+,16-13-.
What are the key properties of (5E,7E)-3-amino-6,8-difluoro-5-[(E)-2-fluoroprop-1-enyl]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]nona-5,7-dien-1-one?
(5E,7E)-3-amino-6,8-difluoro-5-[(E)-2-fluoroprop-1-enyl]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]nona-5,7-dien-1-one has a molecular weight of 436.40 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,7E)-3-amino-6,8-difluoro-5-[(E)-2-fluoroprop-1-enyl]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]nona-5,7-dien-1-one is sourced from PubChem (CID 143827408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).