(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;1-pyrrolidin-1-ylethanone

C25H33F6N5O2 — CID 143827407

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;1-pyrrolidin-1-ylethanone
SMILESC/C(F)=C\C(F)=C(/C=C(\C)F)CC(N)CC(=O)N1CCn2c(cnc2C(F)(F)F)C1.CC(=O)N1CCCC1
InChIInChI=1S/C19H22F6N4O.C6H11NO/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;1-6(8)7-4-2-3-5-7/h5-6,9,14H,3-4,7-8,10,26H2,1-2H3;2-5H2,1H3/b11-5+,12-6+,16-13-;
InChIKeyVOJGCOFCDGFTLS-OBMQFSFJSA-N
MW549.56 g/mol
LogP4.95
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;1-pyrrolidin-1-ylethanone

(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;1-pyrrolidin-1-ylethanone (PubChem CID 143827407) has the molecular formula C25H33F6N5O2 and a molecular weight of 549.56 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;1-pyrrolidin-1-ylethanone.

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;1-pyrrolidin-1-ylethanone
PubChem CID143827407
Molecular FormulaC25H33F6N5O2
Molecular Weight549.56 g/mol
Exact Mass549.25
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;1-pyrrolidin-1-ylethanone
SMILESC/C(F)=C\C(F)=C(/C=C(\C)F)CC(N)CC(=O)N1CCn2c(cnc2C(F)(F)F)C1.CC(=O)N1CCCC1
InChIInChI=1S/C19H22F6N4O.C6H11NO/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;1-6(8)7-4-2-3-5-7/h5-6,9,14H,3-4,7-8,10,26H2,1-2H3;2-5H2,1H3/b11-5+,12-6+,16-13-;
InChIKeyVOJGCOFCDGFTLS-OBMQFSFJSA-N
XLogP4.95
TPSA84.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.56
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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;1-pyrrolidin-1-ylethanone?
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;1-pyrrolidin-1-ylethanone (CID 143827407) 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;1-pyrrolidin-1-ylethanone.
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;1-pyrrolidin-1-ylethanone?
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;1-pyrrolidin-1-ylethanone is C/C(F)=C\C(F)=C(/C=C(\C)F)CC(N)CC(=O)N1CCn2c(cnc2C(F)(F)F)C1.CC(=O)N1CCCC1.
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;1-pyrrolidin-1-ylethanone?
The InChIKey is VOJGCOFCDGFTLS-OBMQFSFJSA-N. The full InChI is InChI=1S/C19H22F6N4O.C6H11NO/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;1-6(8)7-4-2-3-5-7/h5-6,9,14H,3-4,7-8,10,26H2,1-2H3;2-5H2,1H3/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;1-pyrrolidin-1-ylethanone?
(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;1-pyrrolidin-1-ylethanone has a molecular weight of 549.56 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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;1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 143827407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).