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

C21H24F4N6O2 — CID 123131695

IUPAC6-[[4-fluoro-3-[5-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-4,5-dimethyldiazinan-3-one
SMILESCC1C(=O)NNC(Cc2ccc(F)c(C(=O)N3Cc4nnc(C(F)(F)F)n4C(C)C3)c2)C1C
InChIInChI=1S/C21H24F4N6O2/c1-10-8-30(9-17-27-29-20(31(10)17)21(23,24)25)19(33)14-6-13(4-5-15(14)22)7-16-11(2)12(3)18(32)28-26-16/h4-6,10-12,16,26H,7-9H2,1-3H3,(H,28,32)
InChIKeyIJILWUUFIFUAHG-UHFFFAOYSA-N
MW468.46 g/mol
LogP2.47
Rot. Bonds3

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

6-[[4-fluoro-3-[5-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-4,5-dimethyldiazinan-3-one (PubChem CID 123131695) has the molecular formula C21H24F4N6O2 and a molecular weight of 468.46 g/mol. Its IUPAC name is 6-[[4-fluoro-3-[5-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-4,5-dimethyldiazinan-3-one.

Molecular Properties

Compound Name6-[[4-fluoro-3-[5-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-4,5-dimethyldiazinan-3-one
PubChem CID123131695
Molecular FormulaC21H24F4N6O2
Molecular Weight468.46 g/mol
Exact Mass468.19
IUPAC Name6-[[4-fluoro-3-[5-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-4,5-dimethyldiazinan-3-one
SMILESCC1C(=O)NNC(Cc2ccc(F)c(C(=O)N3Cc4nnc(C(F)(F)F)n4C(C)C3)c2)C1C
InChIInChI=1S/C21H24F4N6O2/c1-10-8-30(9-17-27-29-20(31(10)17)21(23,24)25)19(33)14-6-13(4-5-15(14)22)7-16-11(2)12(3)18(32)28-26-16/h4-6,10-12,16,26H,7-9H2,1-3H3,(H,28,32)
InChIKeyIJILWUUFIFUAHG-UHFFFAOYSA-N
XLogP2.47
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.46
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

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
AZ0108
CID 122423373
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
[(4R,5S)-5-amino-4-(3,4,5-trifluorophenyl)cyclohexen-1-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;2,2,2-trifluoroacetic acid
CID 49797177
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

Frequently Asked Questions

What is the IUPAC name of 6-[[4-fluoro-3-[5-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-4,5-dimethyldiazinan-3-one?
The IUPAC name of 6-[[4-fluoro-3-[5-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-4,5-dimethyldiazinan-3-one (CID 123131695) is 6-[[4-fluoro-3-[5-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-4,5-dimethyldiazinan-3-one.
What is the SMILES notation for 6-[[4-fluoro-3-[5-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-4,5-dimethyldiazinan-3-one?
The canonical SMILES for 6-[[4-fluoro-3-[5-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-4,5-dimethyldiazinan-3-one is CC1C(=O)NNC(Cc2ccc(F)c(C(=O)N3Cc4nnc(C(F)(F)F)n4C(C)C3)c2)C1C.
What is the InChIKey of 6-[[4-fluoro-3-[5-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-4,5-dimethyldiazinan-3-one?
The InChIKey is IJILWUUFIFUAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F4N6O2/c1-10-8-30(9-17-27-29-20(31(10)17)21(23,24)25)19(33)14-6-13(4-5-15(14)22)7-16-11(2)12(3)18(32)28-26-16/h4-6,10-12,16,26H,7-9H2,1-3H3,(H,28,32).
What are the key properties of 6-[[4-fluoro-3-[5-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-4,5-dimethyldiazinan-3-one?
6-[[4-fluoro-3-[5-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-4,5-dimethyldiazinan-3-one has a molecular weight of 468.46 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-fluoro-3-[5-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-4,5-dimethyldiazinan-3-one is sourced from PubChem (CID 123131695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).