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

C31H28F4N6O2 — CID 169219646

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

6-(3,3-dimethylbut-1-ynyl)-4-[[4-fluoro-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (PubChem CID 169219646) has the molecular formula C31H28F4N6O2 and a molecular weight of 592.60 g/mol. Its IUPAC name is 6-(3,3-dimethylbut-1-ynyl)-4-[[4-fluoro-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

• Compound Name: 6-(3,3-dimethylbut-1-ynyl)-4-[[4-fluoro-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
• PubChem CID: 169219646
• Molecular Formula: C31H28F4N6O2
• Molecular Weight: 592.60 g/mol
• Exact Mass: 592.22
• IUPAC Name: 6-(3,3-dimethylbut-1-ynyl)-4-[[4-fluoro-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
• SMILES: CC(C)(C)C#Cc1ccc2c(=O)[nH]nc(Cc3ccc(F)c(C(=O)N4CCN(c5ncc(C(F)(F)F)cn5)CC4)c3)c2c1
• InChI: InChI=1S/C31H28F4N6O2/c1-30(2,3)9-8-19-4-6-22-23(14-19)26(38-39-27(22)42)16-20-5-7-25(32)24(15-20)28(43)40-10-12-41(13-11-40)29-36-17-21(18-37-29)31(33,34)35/h4-7,14-15,17-18H,10-13,16H2,1-3H3,(H,39,42)
• InChIKey: WLTUIZSIOJMHJC-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 95.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.60
LogP ≤ 5	4.82
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 6-(3,3-dimethylbut-1-ynyl)-4-[[4-fluoro-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?

The IUPAC name of 6-(3,3-dimethylbut-1-ynyl)-4-[[4-fluoro-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (CID 169219646) is 6-(3,3-dimethylbut-1-ynyl)-4-[[4-fluoro-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one.

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

The canonical SMILES for 6-(3,3-dimethylbut-1-ynyl)-4-[[4-fluoro-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is CC(C)(C)C#Cc1ccc2c(=O)[nH]nc(Cc3ccc(F)c(C(=O)N4CCN(c5ncc(C(F)(F)F)cn5)CC4)c3)c2c1.

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

The InChIKey is WLTUIZSIOJMHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F4N6O2/c1-30(2,3)9-8-19-4-6-22-23(14-19)26(38-39-27(22)42)16-20-5-7-25(32)24(15-20)28(43)40-10-12-41(13-11-40)29-36-17-21(18-37-29)31(33,34)35/h4-7,14-15,17-18H,10-13,16H2,1-3H3,(H,39,42).

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

6-(3,3-dimethylbut-1-ynyl)-4-[[4-fluoro-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 592.60 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3,3-dimethylbut-1-ynyl)-4-[[4-fluoro-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 169219646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).