4-[[4-fluoro-3-[5-methyl-8-prop-2-enyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one

C26H30F4N6O2 — CID 123131681

IUPAC4-[[4-fluoro-3-[5-methyl-8-prop-2-enyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one
SMILESC=CCC1c2nnc(C(F)(F)F)n2C(C)CN1C(=O)c1cc(CC2NNC(=O)C3CCCCC23)ccc1F
InChIInChI=1S/C26H30F4N6O2/c1-3-6-21-22-32-34-25(26(28,29)30)36(22)14(2)13-35(21)24(38)18-11-15(9-10-19(18)27)12-20-16-7-4-5-8-17(16)23(37)33-31-20/h3,9-11,14,16-17,20-21,31H,1,4-8,12-13H2,2H3,(H,33,37)
InChIKeyQZQMQEMXDAXJOW-UHFFFAOYSA-N
MW534.56 g/mol
LogP4.12
Rot. Bonds5

About 4-[[4-fluoro-3-[5-methyl-8-prop-2-enyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one

4-[[4-fluoro-3-[5-methyl-8-prop-2-enyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one (PubChem CID 123131681) has the molecular formula C26H30F4N6O2 and a molecular weight of 534.56 g/mol. Its IUPAC name is 4-[[4-fluoro-3-[5-methyl-8-prop-2-enyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[4-fluoro-3-[5-methyl-8-prop-2-enyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one
PubChem CID123131681
Molecular FormulaC26H30F4N6O2
Molecular Weight534.56 g/mol
Exact Mass534.24
IUPAC Name4-[[4-fluoro-3-[5-methyl-8-prop-2-enyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one
SMILESC=CCC1c2nnc(C(F)(F)F)n2C(C)CN1C(=O)c1cc(CC2NNC(=O)C3CCCCC23)ccc1F
InChIInChI=1S/C26H30F4N6O2/c1-3-6-21-22-32-34-25(26(28,29)30)36(22)14(2)13-35(21)24(38)18-11-15(9-10-19(18)27)12-20-16-7-4-5-8-17(16)23(37)33-31-20/h3,9-11,14,16-17,20-21,31H,1,4-8,12-13H2,2H3,(H,33,37)
InChIKeyQZQMQEMXDAXJOW-UHFFFAOYSA-N
XLogP4.12
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.56
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[4-fluoro-3-[5-methyl-8-prop-2-enyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one with MolForge

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Related Compounds

AZ0108
CID 122423373
Simmiparib
CID 72736758
Fuzuloparib
CID 56649297
((4R,5S)-5-Amino-4-(2,4,5-trifluorophenyl)cyclohex-1-enyl)-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)methanone
CID 91895876
4-[bis(Fluoranyl)-[3-[[(6~{s})-6-Methyl-3-(Trifluoromethyl)-6,8-Dihydro-5~{h}-[1,2,4]triazolo[4,3-A]pyrazin-7-Yl]carbonyl]phenyl]methyl]-2~{h}-Phthalazin-1-One
CID 118704909
4-[[3-[3-(difluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluoro-phenyl]methyl]-2H-phthalazin-1-one
CID 56832688
Abt-341
CID 11974440
4-[[3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 56832630
4-[[3-(3-cyclopropyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 141420190
4-[[4-fluoro-3-[5-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one
CID 123131677
4-[[3-[(6S)-6-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 127038093
4-[difluoro-[3-[(6S)-6-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 127041390

Frequently Asked Questions

What is the IUPAC name of 4-[[4-fluoro-3-[5-methyl-8-prop-2-enyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one?
The IUPAC name of 4-[[4-fluoro-3-[5-methyl-8-prop-2-enyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one (CID 123131681) is 4-[[4-fluoro-3-[5-methyl-8-prop-2-enyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[4-fluoro-3-[5-methyl-8-prop-2-enyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one?
The canonical SMILES for 4-[[4-fluoro-3-[5-methyl-8-prop-2-enyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one is C=CCC1c2nnc(C(F)(F)F)n2C(C)CN1C(=O)c1cc(CC2NNC(=O)C3CCCCC23)ccc1F.
What is the InChIKey of 4-[[4-fluoro-3-[5-methyl-8-prop-2-enyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one?
The InChIKey is QZQMQEMXDAXJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F4N6O2/c1-3-6-21-22-32-34-25(26(28,29)30)36(22)14(2)13-35(21)24(38)18-11-15(9-10-19(18)27)12-20-16-7-4-5-8-17(16)23(37)33-31-20/h3,9-11,14,16-17,20-21,31H,1,4-8,12-13H2,2H3,(H,33,37).
What are the key properties of 4-[[4-fluoro-3-[5-methyl-8-prop-2-enyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one?
4-[[4-fluoro-3-[5-methyl-8-prop-2-enyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one has a molecular weight of 534.56 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-fluoro-3-[5-methyl-8-prop-2-enyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one is sourced from PubChem (CID 123131681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).