4-[[4-fluoro-3-[5-methoxy-8-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

C24H28F4N6O3 — CID 123131688

IUPAC4-[[4-fluoro-3-[5-methoxy-8-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
SMILESCOC1CN(C(=O)c2cc(CC3NNC(=O)C4CCCCC34)ccc2F)C(C)c2nnc(C(F)(F)F)n21
InChIInChI=1S/C24H28F4N6O3/c1-12-20-30-32-23(24(26,27)28)34(20)19(37-2)11-33(12)22(36)16-9-13(7-8-17(16)25)10-18-14-5-3-4-6-15(14)21(35)31-29-18/h7-9,12,14-15,18-19,29H,3-6,10-11H2,1-2H3,(H,31,35)
InChIKeyNDJJQEVGVSPAGW-UHFFFAOYSA-N
MW524.52 g/mol
LogP3.15
Rot. Bonds4

About 4-[[4-fluoro-3-[5-methoxy-8-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

4-[[4-fluoro-3-[5-methoxy-8-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 (PubChem CID 123131688) has the molecular formula C24H28F4N6O3 and a molecular weight of 524.52 g/mol. Its IUPAC name is 4-[[4-fluoro-3-[5-methoxy-8-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.

Molecular Properties

Compound Name4-[[4-fluoro-3-[5-methoxy-8-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
PubChem CID123131688
Molecular FormulaC24H28F4N6O3
Molecular Weight524.52 g/mol
Exact Mass524.22
IUPAC Name4-[[4-fluoro-3-[5-methoxy-8-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
SMILESCOC1CN(C(=O)c2cc(CC3NNC(=O)C4CCCCC34)ccc2F)C(C)c2nnc(C(F)(F)F)n21
InChIInChI=1S/C24H28F4N6O3/c1-12-20-30-32-23(24(26,27)28)34(20)19(37-2)11-33(12)22(36)16-9-13(7-8-17(16)25)10-18-14-5-3-4-6-15(14)21(35)31-29-18/h7-9,12,14-15,18-19,29H,3-6,10-11H2,1-2H3,(H,31,35)
InChIKeyNDJJQEVGVSPAGW-UHFFFAOYSA-N
XLogP3.15
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.52
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[4-fluoro-3-[5-methoxy-8-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[4-fluoro-3-[5-methoxy-8-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?
The IUPAC name of 4-[[4-fluoro-3-[5-methoxy-8-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 123131688) is 4-[[4-fluoro-3-[5-methoxy-8-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.
What is the SMILES notation for 4-[[4-fluoro-3-[5-methoxy-8-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?
The canonical SMILES for 4-[[4-fluoro-3-[5-methoxy-8-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 is COC1CN(C(=O)c2cc(CC3NNC(=O)C4CCCCC34)ccc2F)C(C)c2nnc(C(F)(F)F)n21.
What is the InChIKey of 4-[[4-fluoro-3-[5-methoxy-8-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?
The InChIKey is NDJJQEVGVSPAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F4N6O3/c1-12-20-30-32-23(24(26,27)28)34(20)19(37-2)11-33(12)22(36)16-9-13(7-8-17(16)25)10-18-14-5-3-4-6-15(14)21(35)31-29-18/h7-9,12,14-15,18-19,29H,3-6,10-11H2,1-2H3,(H,31,35).
What are the key properties of 4-[[4-fluoro-3-[5-methoxy-8-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?
4-[[4-fluoro-3-[5-methoxy-8-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 has a molecular weight of 524.52 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-fluoro-3-[5-methoxy-8-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 is sourced from PubChem (CID 123131688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).