7-(4-fluorophenyl)-3-[[4-hydroxy-1-(4-pyrazol-1-ylbenzoyl)piperidin-4-yl]methyl]-1,2-dihydroimidazo[5,1-f][1,2,4]triazin-4-one

C27H26FN7O3 — CID 169489882

About 7-(4-fluorophenyl)-3-[[4-hydroxy-1-(4-pyrazol-1-ylbenzoyl)piperidin-4-yl]methyl]-1,2-dihydroimidazo[5,1-f][1,2,4]triazin-4-one

7-(4-fluorophenyl)-3-[[4-hydroxy-1-(4-pyrazol-1-ylbenzoyl)piperidin-4-yl]methyl]-1,2-dihydroimidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 169489882) has the molecular formula C27H26FN7O3 and a molecular weight of 515.55 g/mol. Its IUPAC name is 7-(4-fluorophenyl)-3-[[4-hydroxy-1-(4-pyrazol-1-ylbenzoyl)piperidin-4-yl]methyl]-1,2-dihydroimidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

• Compound Name: 7-(4-fluorophenyl)-3-[[4-hydroxy-1-(4-pyrazol-1-ylbenzoyl)piperidin-4-yl]methyl]-1,2-dihydroimidazo[5,1-f][1,2,4]triazin-4-one
• PubChem CID: 169489882
• Molecular Formula: C27H26FN7O3
• Molecular Weight: 515.55 g/mol
• Exact Mass: 515.21
• IUPAC Name: 7-(4-fluorophenyl)-3-[[4-hydroxy-1-(4-pyrazol-1-ylbenzoyl)piperidin-4-yl]methyl]-1,2-dihydroimidazo[5,1-f][1,2,4]triazin-4-one
• SMILES: O=C(c1ccc(-n2cccn2)cc1)N1CCC(O)(CN2CNn3c(cnc3-c3ccc(F)cc3)C2=O)CC1
• InChI: InChI=1S/C27H26FN7O3/c28-21-6-2-19(3-7-21)24-29-16-23-26(37)33(18-31-35(23)24)17-27(38)10-14-32(15-11-27)25(36)20-4-8-22(9-5-20)34-13-1-12-30-34/h1-9,12-13,16,31,38H,10-11,14-15,17-18H2
• InChIKey: CJMRFQBWMGKOCH-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 108.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.55
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-(4-fluorophenyl)-3-[[4-hydroxy-1-(4-pyrazol-1-ylbenzoyl)piperidin-4-yl]methyl]-1,2-dihydroimidazo[5,1-f][1,2,4]triazin-4-one?

The IUPAC name of 7-(4-fluorophenyl)-3-[[4-hydroxy-1-(4-pyrazol-1-ylbenzoyl)piperidin-4-yl]methyl]-1,2-dihydroimidazo[5,1-f][1,2,4]triazin-4-one (CID 169489882) is 7-(4-fluorophenyl)-3-[[4-hydroxy-1-(4-pyrazol-1-ylbenzoyl)piperidin-4-yl]methyl]-1,2-dihydroimidazo[5,1-f][1,2,4]triazin-4-one.

What is the SMILES notation for 7-(4-fluorophenyl)-3-[[4-hydroxy-1-(4-pyrazol-1-ylbenzoyl)piperidin-4-yl]methyl]-1,2-dihydroimidazo[5,1-f][1,2,4]triazin-4-one?

The canonical SMILES for 7-(4-fluorophenyl)-3-[[4-hydroxy-1-(4-pyrazol-1-ylbenzoyl)piperidin-4-yl]methyl]-1,2-dihydroimidazo[5,1-f][1,2,4]triazin-4-one is O=C(c1ccc(-n2cccn2)cc1)N1CCC(O)(CN2CNn3c(cnc3-c3ccc(F)cc3)C2=O)CC1.

What is the InChIKey of 7-(4-fluorophenyl)-3-[[4-hydroxy-1-(4-pyrazol-1-ylbenzoyl)piperidin-4-yl]methyl]-1,2-dihydroimidazo[5,1-f][1,2,4]triazin-4-one?

The InChIKey is CJMRFQBWMGKOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN7O3/c28-21-6-2-19(3-7-21)24-29-16-23-26(37)33(18-31-35(23)24)17-27(38)10-14-32(15-11-27)25(36)20-4-8-22(9-5-20)34-13-1-12-30-34/h1-9,12-13,16,31,38H,10-11,14-15,17-18H2.

What are the key properties of 7-(4-fluorophenyl)-3-[[4-hydroxy-1-(4-pyrazol-1-ylbenzoyl)piperidin-4-yl]methyl]-1,2-dihydroimidazo[5,1-f][1,2,4]triazin-4-one?

7-(4-fluorophenyl)-3-[[4-hydroxy-1-(4-pyrazol-1-ylbenzoyl)piperidin-4-yl]methyl]-1,2-dihydroimidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 515.55 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-fluorophenyl)-3-[[4-hydroxy-1-(4-pyrazol-1-ylbenzoyl)piperidin-4-yl]methyl]-1,2-dihydroimidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 169489882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).