4-[[4-fluoro-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-3-methyl-6-prop-1-ynyl-2,4-dihydrophthalazin-1-one

C29H26F4N6O2 — CID 169219709

About 4-[[4-fluoro-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-3-methyl-6-prop-1-ynyl-2,4-dihydrophthalazin-1-one

4-[[4-fluoro-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-3-methyl-6-prop-1-ynyl-2,4-dihydrophthalazin-1-one (PubChem CID 169219709) has the molecular formula C29H26F4N6O2 and a molecular weight of 566.56 g/mol. Its IUPAC name is 4-[[4-fluoro-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-3-methyl-6-prop-1-ynyl-2,4-dihydrophthalazin-1-one.

Molecular Properties

• Compound Name: 4-[[4-fluoro-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-3-methyl-6-prop-1-ynyl-2,4-dihydrophthalazin-1-one
• PubChem CID: 169219709
• Molecular Formula: C29H26F4N6O2
• Molecular Weight: 566.56 g/mol
• Exact Mass: 566.21
• IUPAC Name: 4-[[4-fluoro-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-3-methyl-6-prop-1-ynyl-2,4-dihydrophthalazin-1-one
• SMILES: CC#Cc1ccc2c(c1)C(Cc1ccc(F)c(C(=O)N3CCN(c4ncc(C(F)(F)F)cn4)CC3)c1)N(C)NC2=O
• InChI: InChI=1S/C29H26F4N6O2/c1-3-4-18-5-7-21-22(13-18)25(37(2)36-26(21)40)15-19-6-8-24(30)23(14-19)27(41)38-9-11-39(12-10-38)28-34-16-20(17-35-28)29(31,32)33/h5-8,13-14,16-17,25H,9-12,15H2,1-2H3,(H,36,40)
• InChIKey: XTKLHQASLVUPIA-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 81.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.56
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-fluoro-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-3-methyl-6-prop-1-ynyl-2,4-dihydrophthalazin-1-one?

The IUPAC name of 4-[[4-fluoro-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-3-methyl-6-prop-1-ynyl-2,4-dihydrophthalazin-1-one (CID 169219709) is 4-[[4-fluoro-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-3-methyl-6-prop-1-ynyl-2,4-dihydrophthalazin-1-one.

What is the SMILES notation for 4-[[4-fluoro-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-3-methyl-6-prop-1-ynyl-2,4-dihydrophthalazin-1-one?

The canonical SMILES for 4-[[4-fluoro-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-3-methyl-6-prop-1-ynyl-2,4-dihydrophthalazin-1-one is CC#Cc1ccc2c(c1)C(Cc1ccc(F)c(C(=O)N3CCN(c4ncc(C(F)(F)F)cn4)CC3)c1)N(C)NC2=O.

What is the InChIKey of 4-[[4-fluoro-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-3-methyl-6-prop-1-ynyl-2,4-dihydrophthalazin-1-one?

The InChIKey is XTKLHQASLVUPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F4N6O2/c1-3-4-18-5-7-21-22(13-18)25(37(2)36-26(21)40)15-19-6-8-24(30)23(14-19)27(41)38-9-11-39(12-10-38)28-34-16-20(17-35-28)29(31,32)33/h5-8,13-14,16-17,25H,9-12,15H2,1-2H3,(H,36,40).

What are the key properties of 4-[[4-fluoro-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-3-methyl-6-prop-1-ynyl-2,4-dihydrophthalazin-1-one?

4-[[4-fluoro-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-3-methyl-6-prop-1-ynyl-2,4-dihydrophthalazin-1-one has a molecular weight of 566.56 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-fluoro-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-3-methyl-6-prop-1-ynyl-2,4-dihydrophthalazin-1-one is sourced from PubChem (CID 169219709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).