4-[[4-fluoro-3-[1-(hydroxymethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]phenyl]methyl]-1,2-dihydrophthalazine-1-carbaldehyde

C25H21F4N5O3 — CID 174639197

About 4-[[4-fluoro-3-[1-(hydroxymethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]phenyl]methyl]-1,2-dihydrophthalazine-1-carbaldehyde

4-[[4-fluoro-3-[1-(hydroxymethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]phenyl]methyl]-1,2-dihydrophthalazine-1-carbaldehyde (PubChem CID 174639197) has the molecular formula C25H21F4N5O3 and a molecular weight of 515.47 g/mol. Its IUPAC name is 4-[[4-fluoro-3-[1-(hydroxymethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]phenyl]methyl]-1,2-dihydrophthalazine-1-carbaldehyde.

Molecular Properties

• Compound Name: 4-[[4-fluoro-3-[1-(hydroxymethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]phenyl]methyl]-1,2-dihydrophthalazine-1-carbaldehyde
• PubChem CID: 174639197
• Molecular Formula: C25H21F4N5O3
• Molecular Weight: 515.47 g/mol
• Exact Mass: 515.16
• IUPAC Name: 4-[[4-fluoro-3-[1-(hydroxymethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]phenyl]methyl]-1,2-dihydrophthalazine-1-carbaldehyde
• SMILES: O=CC1NN=C(Cc2ccc(F)c(C(=O)N3CCn4c(C(F)(F)F)nc(CO)c4C3)c2)c2ccccc21
• InChI: InChI=1S/C25H21F4N5O3/c26-18-6-5-14(10-19-15-3-1-2-4-16(15)20(12-35)32-31-19)9-17(18)23(37)33-7-8-34-22(11-33)21(13-36)30-24(34)25(27,28)29/h1-6,9,12,20,32,36H,7-8,10-11,13H2
• InChIKey: AZRVXVBWAOCLBJ-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 99.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.47
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-fluoro-3-[1-(hydroxymethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]phenyl]methyl]-1,2-dihydrophthalazine-1-carbaldehyde?

The IUPAC name of 4-[[4-fluoro-3-[1-(hydroxymethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]phenyl]methyl]-1,2-dihydrophthalazine-1-carbaldehyde (CID 174639197) is 4-[[4-fluoro-3-[1-(hydroxymethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]phenyl]methyl]-1,2-dihydrophthalazine-1-carbaldehyde.

What is the SMILES notation for 4-[[4-fluoro-3-[1-(hydroxymethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]phenyl]methyl]-1,2-dihydrophthalazine-1-carbaldehyde?

The canonical SMILES for 4-[[4-fluoro-3-[1-(hydroxymethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]phenyl]methyl]-1,2-dihydrophthalazine-1-carbaldehyde is O=CC1NN=C(Cc2ccc(F)c(C(=O)N3CCn4c(C(F)(F)F)nc(CO)c4C3)c2)c2ccccc21.

What is the InChIKey of 4-[[4-fluoro-3-[1-(hydroxymethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]phenyl]methyl]-1,2-dihydrophthalazine-1-carbaldehyde?

The InChIKey is AZRVXVBWAOCLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F4N5O3/c26-18-6-5-14(10-19-15-3-1-2-4-16(15)20(12-35)32-31-19)9-17(18)23(37)33-7-8-34-22(11-33)21(13-36)30-24(34)25(27,28)29/h1-6,9,12,20,32,36H,7-8,10-11,13H2.

What are the key properties of 4-[[4-fluoro-3-[1-(hydroxymethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]phenyl]methyl]-1,2-dihydrophthalazine-1-carbaldehyde?

4-[[4-fluoro-3-[1-(hydroxymethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]phenyl]methyl]-1,2-dihydrophthalazine-1-carbaldehyde has a molecular weight of 515.47 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-fluoro-3-[1-(hydroxymethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]phenyl]methyl]-1,2-dihydrophthalazine-1-carbaldehyde is sourced from PubChem (CID 174639197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).