4-[1-[[3-(6,7-dihydro-4H-triazolo[1,5-a]pyrazine-5-carbonyl)phenoxy]methyl]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one

C26H22F3N7O3 — CID 146218828

About 4-[1-[[3-(6,7-dihydro-4H-triazolo[1,5-a]pyrazine-5-carbonyl)phenoxy]methyl]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one

4-[1-[[3-(6,7-dihydro-4H-triazolo[1,5-a]pyrazine-5-carbonyl)phenoxy]methyl]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 146218828) has the molecular formula C26H22F3N7O3 and a molecular weight of 537.50 g/mol. Its IUPAC name is 4-[1-[[3-(6,7-dihydro-4H-triazolo[1,5-a]pyrazine-5-carbonyl)phenoxy]methyl]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

• Compound Name: 4-[1-[[3-(6,7-dihydro-4H-triazolo[1,5-a]pyrazine-5-carbonyl)phenoxy]methyl]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
• PubChem CID: 146218828
• Molecular Formula: C26H22F3N7O3
• Molecular Weight: 537.50 g/mol
• Exact Mass: 537.17
• IUPAC Name: 4-[1-[[3-(6,7-dihydro-4H-triazolo[1,5-a]pyrazine-5-carbonyl)phenoxy]methyl]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
• SMILES: O=C(c1cccc(OCC2c3ccccc3CN2c2cn[nH]c(=O)c2C(F)(F)F)c1)N1CCn2nncc2C1
• InChI: InChI=1S/C26H22F3N7O3/c27-26(28,29)23-21(12-30-32-24(23)37)35-13-17-4-1-2-7-20(17)22(35)15-39-19-6-3-5-16(10-19)25(38)34-8-9-36-18(14-34)11-31-33-36/h1-7,10-12,22H,8-9,13-15H2,(H,32,37)
• InChIKey: BYHRJKNHZPBFNB-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 109.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.50
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[3-(6,7-dihydro-4H-triazolo[1,5-a]pyrazine-5-carbonyl)phenoxy]methyl]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The IUPAC name of 4-[1-[[3-(6,7-dihydro-4H-triazolo[1,5-a]pyrazine-5-carbonyl)phenoxy]methyl]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 146218828) is 4-[1-[[3-(6,7-dihydro-4H-triazolo[1,5-a]pyrazine-5-carbonyl)phenoxy]methyl]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.

What is the SMILES notation for 4-[1-[[3-(6,7-dihydro-4H-triazolo[1,5-a]pyrazine-5-carbonyl)phenoxy]methyl]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The canonical SMILES for 4-[1-[[3-(6,7-dihydro-4H-triazolo[1,5-a]pyrazine-5-carbonyl)phenoxy]methyl]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is O=C(c1cccc(OCC2c3ccccc3CN2c2cn[nH]c(=O)c2C(F)(F)F)c1)N1CCn2nncc2C1.

What is the InChIKey of 4-[1-[[3-(6,7-dihydro-4H-triazolo[1,5-a]pyrazine-5-carbonyl)phenoxy]methyl]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The InChIKey is BYHRJKNHZPBFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N7O3/c27-26(28,29)23-21(12-30-32-24(23)37)35-13-17-4-1-2-7-20(17)22(35)15-39-19-6-3-5-16(10-19)25(38)34-8-9-36-18(14-34)11-31-33-36/h1-7,10-12,22H,8-9,13-15H2,(H,32,37).

What are the key properties of 4-[1-[[3-(6,7-dihydro-4H-triazolo[1,5-a]pyrazine-5-carbonyl)phenoxy]methyl]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?

4-[1-[[3-(6,7-dihydro-4H-triazolo[1,5-a]pyrazine-5-carbonyl)phenoxy]methyl]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 537.50 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[[3-(6,7-dihydro-4H-triazolo[1,5-a]pyrazine-5-carbonyl)phenoxy]methyl]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 146218828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).