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

C25H31F4N7O2 — CID 123131687

IUPAC4-[[3-[5-(dimethylamino)-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one
SMILESCC1c2nnc(C(F)(F)F)n2C(N(C)C)CN1C(=O)c1cc(CC2NNC(=O)C3CCCCC23)ccc1F
InChIInChI=1S/C25H31F4N7O2/c1-13-21-31-33-24(25(27,28)29)36(21)20(34(2)3)12-35(13)23(38)17-10-14(8-9-18(17)26)11-19-15-6-4-5-7-16(15)22(37)32-30-19/h8-10,13,15-16,19-20,30H,4-7,11-12H2,1-3H3,(H,32,37)
InChIKeyVYNOCSUCHRRFCK-UHFFFAOYSA-N
MW537.56 g/mol
LogP3.07
Rot. Bonds4

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

4-[[3-[5-(dimethylamino)-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one (PubChem CID 123131687) has the molecular formula C25H31F4N7O2 and a molecular weight of 537.56 g/mol. Its IUPAC name is 4-[[3-[5-(dimethylamino)-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[3-[5-(dimethylamino)-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one
PubChem CID123131687
Molecular FormulaC25H31F4N7O2
Molecular Weight537.56 g/mol
Exact Mass537.25
IUPAC Name4-[[3-[5-(dimethylamino)-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one
SMILESCC1c2nnc(C(F)(F)F)n2C(N(C)C)CN1C(=O)c1cc(CC2NNC(=O)C3CCCCC23)ccc1F
InChIInChI=1S/C25H31F4N7O2/c1-13-21-31-33-24(25(27,28)29)36(21)20(34(2)3)12-35(13)23(38)17-10-14(8-9-18(17)26)11-19-15-6-4-5-7-16(15)22(37)32-30-19/h8-10,13,15-16,19-20,30H,4-7,11-12H2,1-3H3,(H,32,37)
InChIKeyVYNOCSUCHRRFCK-UHFFFAOYSA-N
XLogP3.07
TPSA95.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.56
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[3-[5-(dimethylamino)-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluorophenyl]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-[[3-[5-(dimethylamino)-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one?
The IUPAC name of 4-[[3-[5-(dimethylamino)-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one (CID 123131687) is 4-[[3-[5-(dimethylamino)-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[3-[5-(dimethylamino)-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one?
The canonical SMILES for 4-[[3-[5-(dimethylamino)-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one is CC1c2nnc(C(F)(F)F)n2C(N(C)C)CN1C(=O)c1cc(CC2NNC(=O)C3CCCCC23)ccc1F.
What is the InChIKey of 4-[[3-[5-(dimethylamino)-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one?
The InChIKey is VYNOCSUCHRRFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F4N7O2/c1-13-21-31-33-24(25(27,28)29)36(21)20(34(2)3)12-35(13)23(38)17-10-14(8-9-18(17)26)11-19-15-6-4-5-7-16(15)22(37)32-30-19/h8-10,13,15-16,19-20,30H,4-7,11-12H2,1-3H3,(H,32,37).
What are the key properties of 4-[[3-[5-(dimethylamino)-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one?
4-[[3-[5-(dimethylamino)-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one has a molecular weight of 537.56 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[5-(dimethylamino)-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one is sourced from PubChem (CID 123131687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).