4-[[4-fluoro-3-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]phenyl]methyl]-6-prop-1-ynyl-8-(trifluoromethyl)-2H-phthalazin-1-one

C30H25F4N5O2 — CID 169219951

About 4-[[4-fluoro-3-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]phenyl]methyl]-6-prop-1-ynyl-8-(trifluoromethyl)-2H-phthalazin-1-one

4-[[4-fluoro-3-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]phenyl]methyl]-6-prop-1-ynyl-8-(trifluoromethyl)-2H-phthalazin-1-one (PubChem CID 169219951) has the molecular formula C30H25F4N5O2 and a molecular weight of 563.56 g/mol. Its IUPAC name is 4-[[4-fluoro-3-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]phenyl]methyl]-6-prop-1-ynyl-8-(trifluoromethyl)-2H-phthalazin-1-one.

Molecular Properties

• Compound Name: 4-[[4-fluoro-3-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]phenyl]methyl]-6-prop-1-ynyl-8-(trifluoromethyl)-2H-phthalazin-1-one
• PubChem CID: 169219951
• Molecular Formula: C30H25F4N5O2
• Molecular Weight: 563.56 g/mol
• Exact Mass: 563.19
• IUPAC Name: 4-[[4-fluoro-3-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]phenyl]methyl]-6-prop-1-ynyl-8-(trifluoromethyl)-2H-phthalazin-1-one
• SMILES: CC#Cc1cc(C(F)(F)F)c2c(=O)[nH]nc(Cc3ccc(F)c(C(=O)N4CCN(c5ccc(C)cn5)CC4)c3)c2c1
• InChI: InChI=1S/C30H25F4N5O2/c1-3-4-19-14-22-25(36-37-28(40)27(22)23(15-19)30(32,33)34)16-20-6-7-24(31)21(13-20)29(41)39-11-9-38(10-12-39)26-8-5-18(2)17-35-26/h5-8,13-15,17H,9-12,16H2,1-2H3,(H,37,40)
• InChIKey: WMUABHLTRLUGED-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.56
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-methyl-2-pyridinyl)piperazine-1-carbonyl]phenyl]methyl]-6-prop-1-ynyl-8-(trifluoromethyl)-2H-phthalazin-1-one?

The IUPAC name of 4-[[4-fluoro-3-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]phenyl]methyl]-6-prop-1-ynyl-8-(trifluoromethyl)-2H-phthalazin-1-one (CID 169219951) is 4-[[4-fluoro-3-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]phenyl]methyl]-6-prop-1-ynyl-8-(trifluoromethyl)-2H-phthalazin-1-one.

What is the SMILES notation for 4-[[4-fluoro-3-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]phenyl]methyl]-6-prop-1-ynyl-8-(trifluoromethyl)-2H-phthalazin-1-one?

The canonical SMILES for 4-[[4-fluoro-3-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]phenyl]methyl]-6-prop-1-ynyl-8-(trifluoromethyl)-2H-phthalazin-1-one is CC#Cc1cc(C(F)(F)F)c2c(=O)[nH]nc(Cc3ccc(F)c(C(=O)N4CCN(c5ccc(C)cn5)CC4)c3)c2c1.

What is the InChIKey of 4-[[4-fluoro-3-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]phenyl]methyl]-6-prop-1-ynyl-8-(trifluoromethyl)-2H-phthalazin-1-one?

The InChIKey is WMUABHLTRLUGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F4N5O2/c1-3-4-19-14-22-25(36-37-28(40)27(22)23(15-19)30(32,33)34)16-20-6-7-24(31)21(13-20)29(41)39-11-9-38(10-12-39)26-8-5-18(2)17-35-26/h5-8,13-15,17H,9-12,16H2,1-2H3,(H,37,40).

What are the key properties of 4-[[4-fluoro-3-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]phenyl]methyl]-6-prop-1-ynyl-8-(trifluoromethyl)-2H-phthalazin-1-one?

4-[[4-fluoro-3-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]phenyl]methyl]-6-prop-1-ynyl-8-(trifluoromethyl)-2H-phthalazin-1-one has a molecular weight of 563.56 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-fluoro-3-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]phenyl]methyl]-6-prop-1-ynyl-8-(trifluoromethyl)-2H-phthalazin-1-one is sourced from PubChem (CID 169219951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).