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-methyldiazinan-3-one

C20H22F4N6O2 — CID 123131696

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-methyldiazinan-3-one
SMILESCC1CC(Cc2ccc(F)c(C(=O)N3Cc4nnc(C(F)(F)F)n4C(C)C3)c2)NNC1=O
InChIInChI=1S/C20H22F4N6O2/c1-10-5-13(25-27-17(10)31)6-12-3-4-15(21)14(7-12)18(32)29-8-11(2)30-16(9-29)26-28-19(30)20(22,23)24/h3-4,7,10-11,13,25H,5-6,8-9H2,1-2H3,(H,27,31)
InChIKeyXKUOSYBIPWCZGI-UHFFFAOYSA-N
MW454.43 g/mol
LogP2.22
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-methyldiazinan-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-methyldiazinan-3-one (PubChem CID 123131696) has the molecular formula C20H22F4N6O2 and a molecular weight of 454.43 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-methyldiazinan-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-methyldiazinan-3-one
PubChem CID123131696
Molecular FormulaC20H22F4N6O2
Molecular Weight454.43 g/mol
Exact Mass454.17
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-methyldiazinan-3-one
SMILESCC1CC(Cc2ccc(F)c(C(=O)N3Cc4nnc(C(F)(F)F)n4C(C)C3)c2)NNC1=O
InChIInChI=1S/C20H22F4N6O2/c1-10-5-13(25-27-17(10)31)6-12-3-4-15(21)14(7-12)18(32)29-8-11(2)30-16(9-29)26-28-19(30)20(22,23)24/h3-4,7,10-11,13,25H,5-6,8-9H2,1-2H3,(H,27,31)
InChIKeyXKUOSYBIPWCZGI-UHFFFAOYSA-N
XLogP2.22
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.43
LogP ≤ 52.22
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-methyldiazinan-3-one with MolForge

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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-methyldiazinan-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-methyldiazinan-3-one (CID 123131696) 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-methyldiazinan-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-methyldiazinan-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-methyldiazinan-3-one is CC1CC(Cc2ccc(F)c(C(=O)N3Cc4nnc(C(F)(F)F)n4C(C)C3)c2)NNC1=O.
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-methyldiazinan-3-one?
The InChIKey is XKUOSYBIPWCZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F4N6O2/c1-10-5-13(25-27-17(10)31)6-12-3-4-15(21)14(7-12)18(32)29-8-11(2)30-16(9-29)26-28-19(30)20(22,23)24/h3-4,7,10-11,13,25H,5-6,8-9H2,1-2H3,(H,27,31).
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-methyldiazinan-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-methyldiazinan-3-one has a molecular weight of 454.43 g/mol, XLogP of 2.22, 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-methyldiazinan-3-one is sourced from PubChem (CID 123131696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).