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

C30H26F4N6O2 — CID 123579658

About 4-[[3-[[8-benzyl-5-methyl-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-[[8-benzyl-5-methyl-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 123579658) has the molecular formula C30H26F4N6O2 and a molecular weight of 578.57 g/mol. Its IUPAC name is 4-[[3-[[8-benzyl-5-methyl-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-[[8-benzyl-5-methyl-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: 123579658
• Molecular Formula: C30H26F4N6O2
• Molecular Weight: 578.57 g/mol
• Exact Mass: 578.21
• IUPAC Name: 4-[[3-[[8-benzyl-5-methyl-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: CC1CN(C(O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)C(Cc2ccccc2)c2nnc(C(F)(F)F)n21
• InChI: InChI=1S/C30H26F4N6O2/c1-17-16-39(25(15-18-7-3-2-4-8-18)26-36-38-29(40(17)26)30(32,33)34)28(42)22-13-19(11-12-23(22)31)14-24-20-9-5-6-10-21(20)27(41)37-35-24/h2-13,17,25,28,42H,14-16H2,1H3,(H,37,41)
• InChIKey: YURZDMZHHUUHQR-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 99.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.57
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[8-benzyl-5-methyl-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-[[8-benzyl-5-methyl-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 123579658) is 4-[[3-[[8-benzyl-5-methyl-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-[[8-benzyl-5-methyl-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-[[8-benzyl-5-methyl-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 CC1CN(C(O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)C(Cc2ccccc2)c2nnc(C(F)(F)F)n21.

What is the InChIKey of 4-[[3-[[8-benzyl-5-methyl-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 YURZDMZHHUUHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F4N6O2/c1-17-16-39(25(15-18-7-3-2-4-8-18)26-36-38-29(40(17)26)30(32,33)34)28(42)22-13-19(11-12-23(22)31)14-24-20-9-5-6-10-21(20)27(41)37-35-24/h2-13,17,25,28,42H,14-16H2,1H3,(H,37,41).

What are the key properties of 4-[[3-[[8-benzyl-5-methyl-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-[[8-benzyl-5-methyl-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 578.57 g/mol, XLogP of 5.11, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[[8-benzyl-5-methyl-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 123579658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).