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

C24H23F4N7O2 — CID 123495398

IUPAC4-[[3-[5-(dimethylamino)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluorocyclohexa-2,4-dien-1-yl]methyl]-8aH-phthalazin-1-one
SMILESCN(C)C1CN(C(=O)C2=CC(CC3=C4C=CC=CC4C(=O)N=N3)CC=C2F)Cc2nnc(C(F)(F)F)n21
InChIInChI=1S/C24H23F4N7O2/c1-33(2)20-12-34(11-19-30-32-23(35(19)20)24(26,27)28)22(37)16-9-13(7-8-17(16)25)10-18-14-5-3-4-6-15(14)21(36)31-29-18/h3-6,8-9,13,15,20H,7,10-12H2,1-2H3
InChIKeyCJBJSSRNIQIILR-UHFFFAOYSA-N
MW517.49 g/mol
LogP3.88
Rot. Bonds4

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

4-[[3-[5-(dimethylamino)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluorocyclohexa-2,4-dien-1-yl]methyl]-8aH-phthalazin-1-one (PubChem CID 123495398) has the molecular formula C24H23F4N7O2 and a molecular weight of 517.49 g/mol. Its IUPAC name is 4-[[3-[5-(dimethylamino)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluorocyclohexa-2,4-dien-1-yl]methyl]-8aH-phthalazin-1-one.

Molecular Properties

Compound Name4-[[3-[5-(dimethylamino)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluorocyclohexa-2,4-dien-1-yl]methyl]-8aH-phthalazin-1-one
PubChem CID123495398
Molecular FormulaC24H23F4N7O2
Molecular Weight517.49 g/mol
Exact Mass517.18
IUPAC Name4-[[3-[5-(dimethylamino)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluorocyclohexa-2,4-dien-1-yl]methyl]-8aH-phthalazin-1-one
SMILESCN(C)C1CN(C(=O)C2=CC(CC3=C4C=CC=CC4C(=O)N=N3)CC=C2F)Cc2nnc(C(F)(F)F)n21
InChIInChI=1S/C24H23F4N7O2/c1-33(2)20-12-34(11-19-30-32-23(35(19)20)24(26,27)28)22(37)16-9-13(7-8-17(16)25)10-18-14-5-3-4-6-15(14)21(36)31-29-18/h3-6,8-9,13,15,20H,7,10-12H2,1-2H3
InChIKeyCJBJSSRNIQIILR-UHFFFAOYSA-N
XLogP3.88
TPSA96.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.49
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[[3-[5-(dimethylamino)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluorocyclohexa-2,4-dien-1-yl]methyl]-8aH-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-[[3-[5-(dimethylamino)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluorocyclohexa-2,4-dien-1-yl]methyl]-8aH-phthalazin-1-one?
The IUPAC name of 4-[[3-[5-(dimethylamino)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluorocyclohexa-2,4-dien-1-yl]methyl]-8aH-phthalazin-1-one (CID 123495398) is 4-[[3-[5-(dimethylamino)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluorocyclohexa-2,4-dien-1-yl]methyl]-8aH-phthalazin-1-one.
What is the SMILES notation for 4-[[3-[5-(dimethylamino)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluorocyclohexa-2,4-dien-1-yl]methyl]-8aH-phthalazin-1-one?
The canonical SMILES for 4-[[3-[5-(dimethylamino)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluorocyclohexa-2,4-dien-1-yl]methyl]-8aH-phthalazin-1-one is CN(C)C1CN(C(=O)C2=CC(CC3=C4C=CC=CC4C(=O)N=N3)CC=C2F)Cc2nnc(C(F)(F)F)n21.
What is the InChIKey of 4-[[3-[5-(dimethylamino)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluorocyclohexa-2,4-dien-1-yl]methyl]-8aH-phthalazin-1-one?
The InChIKey is CJBJSSRNIQIILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F4N7O2/c1-33(2)20-12-34(11-19-30-32-23(35(19)20)24(26,27)28)22(37)16-9-13(7-8-17(16)25)10-18-14-5-3-4-6-15(14)21(36)31-29-18/h3-6,8-9,13,15,20H,7,10-12H2,1-2H3.
What are the key properties of 4-[[3-[5-(dimethylamino)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluorocyclohexa-2,4-dien-1-yl]methyl]-8aH-phthalazin-1-one?
4-[[3-[5-(dimethylamino)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluorocyclohexa-2,4-dien-1-yl]methyl]-8aH-phthalazin-1-one has a molecular weight of 517.49 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[5-(dimethylamino)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluorocyclohexa-2,4-dien-1-yl]methyl]-8aH-phthalazin-1-one is sourced from PubChem (CID 123495398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).