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

C24H23F4N7O2 — CID 123739582

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

4-[[3-[[5-(dimethylamino)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-hydroxymethyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (PubChem CID 123739582) 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]pyrazin-7-yl]-hydroxymethyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

• Compound Name: 4-[[3-[[5-(dimethylamino)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-hydroxymethyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
• PubChem CID: 123739582
• Molecular Formula: C24H23F4N7O2
• Molecular Weight: 517.49 g/mol
• Exact Mass: 517.18
• IUPAC Name: 4-[[3-[[5-(dimethylamino)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-hydroxymethyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
• SMILES: CN(C)C1CN(C(O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)Cc2nnc(C(F)(F)F)n21
• InChI: 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/h3-9,20,22,37H,10-12H2,1-2H3,(H,31,36)
• InChIKey: YXDDBFOWPSXPRP-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 103.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.49
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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]pyrazin-7-yl]-hydroxymethyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?

The IUPAC name of 4-[[3-[[5-(dimethylamino)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-hydroxymethyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (CID 123739582) is 4-[[3-[[5-(dimethylamino)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-hydroxymethyl]-4-fluorophenyl]methyl]-2H-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]pyrazin-7-yl]-hydroxymethyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?

The canonical SMILES for 4-[[3-[[5-(dimethylamino)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-hydroxymethyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one is CN(C)C1CN(C(O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)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]pyrazin-7-yl]-hydroxymethyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?

The InChIKey is YXDDBFOWPSXPRP-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/h3-9,20,22,37H,10-12H2,1-2H3,(H,31,36).

What are the key properties of 4-[[3-[[5-(dimethylamino)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-hydroxymethyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?

4-[[3-[[5-(dimethylamino)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-hydroxymethyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 517.49 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 8 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]pyrazin-7-yl]-hydroxymethyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 123739582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).