4-[[3-[4-[2-[4-[[1-[5-(3-ethylphenyl)-3-[[1-[(3Z)-4-methyl-2-methylidenehexa-3,5-dienyl]pyrazol-3-yl]amino]pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one

C57H64FN11O4 — CID 176580077

About 4-[[3-[4-[2-[4-[[1-[5-(3-ethylphenyl)-3-[[1-[(3Z)-4-methyl-2-methylidenehexa-3,5-dienyl]pyrazol-3-yl]amino]pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one

4-[[3-[4-[2-[4-[[1-[5-(3-ethylphenyl)-3-[[1-[(3Z)-4-methyl-2-methylidenehexa-3,5-dienyl]pyrazol-3-yl]amino]pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (PubChem CID 176580077) has the molecular formula C57H64FN11O4 and a molecular weight of 986.21 g/mol. Its IUPAC name is 4-[[3-[4-[2-[4-[[1-[5-(3-ethylphenyl)-3-[[1-[(3Z)-4-methyl-2-methylidenehexa-3,5-dienyl]pyrazol-3-yl]amino]pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

• Compound Name: 4-[[3-[4-[2-[4-[[1-[5-(3-ethylphenyl)-3-[[1-[(3Z)-4-methyl-2-methylidenehexa-3,5-dienyl]pyrazol-3-yl]amino]pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
• PubChem CID: 176580077
• Molecular Formula: C57H64FN11O4
• Molecular Weight: 986.21 g/mol
• Exact Mass: 985.51
• IUPAC Name: 4-[[3-[4-[2-[4-[[1-[5-(3-ethylphenyl)-3-[[1-[(3Z)-4-methyl-2-methylidenehexa-3,5-dienyl]pyrazol-3-yl]amino]pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
• SMILES: C=C/C(C)=C\C(=C)Cn1ccc(Nc2cc(-c3cccc(CC)c3)cnc2C(=O)N2CCC(CN3CCN(CC(=O)N4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)CC3)CC2)n1
• InChI: InChI=1S/C57H64FN11O4/c1-5-39(3)30-40(4)36-69-21-18-52(63-69)60-51-34-45(44-11-9-10-41(6-2)31-44)35-59-54(51)57(73)67-19-16-42(17-20-67)37-64-22-24-65(25-23-64)38-53(70)66-26-28-68(29-27-66)56(72)48-32-43(14-15-49(48)58)33-50-46-12-7-8-13-47(46)55(71)62-61-50/h5,7-15,18,21,30-32,34-35,42H,1,4,6,16-17,19-20,22-29,33,36-38H2,2-3H3,(H,60,63)(H,62,71)/b39-30-
• InChIKey: YVXGGIINEQOAQX-RRCMXBARSA-N
• XLogP: 7.36
• TPSA: 155.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	986.21
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-[2-[4-[[1-[5-(3-ethylphenyl)-3-[[1-[(3Z)-4-methyl-2-methylidenehexa-3,5-dienyl]pyrazol-3-yl]amino]pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?

The IUPAC name of 4-[[3-[4-[2-[4-[[1-[5-(3-ethylphenyl)-3-[[1-[(3Z)-4-methyl-2-methylidenehexa-3,5-dienyl]pyrazol-3-yl]amino]pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (CID 176580077) is 4-[[3-[4-[2-[4-[[1-[5-(3-ethylphenyl)-3-[[1-[(3Z)-4-methyl-2-methylidenehexa-3,5-dienyl]pyrazol-3-yl]amino]pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one.

What is the SMILES notation for 4-[[3-[4-[2-[4-[[1-[5-(3-ethylphenyl)-3-[[1-[(3Z)-4-methyl-2-methylidenehexa-3,5-dienyl]pyrazol-3-yl]amino]pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?

The canonical SMILES for 4-[[3-[4-[2-[4-[[1-[5-(3-ethylphenyl)-3-[[1-[(3Z)-4-methyl-2-methylidenehexa-3,5-dienyl]pyrazol-3-yl]amino]pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one is C=C/C(C)=C\C(=C)Cn1ccc(Nc2cc(-c3cccc(CC)c3)cnc2C(=O)N2CCC(CN3CCN(CC(=O)N4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)CC3)CC2)n1.

What is the InChIKey of 4-[[3-[4-[2-[4-[[1-[5-(3-ethylphenyl)-3-[[1-[(3Z)-4-methyl-2-methylidenehexa-3,5-dienyl]pyrazol-3-yl]amino]pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?

The InChIKey is YVXGGIINEQOAQX-RRCMXBARSA-N. The full InChI is InChI=1S/C57H64FN11O4/c1-5-39(3)30-40(4)36-69-21-18-52(63-69)60-51-34-45(44-11-9-10-41(6-2)31-44)35-59-54(51)57(73)67-19-16-42(17-20-67)37-64-22-24-65(25-23-64)38-53(70)66-26-28-68(29-27-66)56(72)48-32-43(14-15-49(48)58)33-50-46-12-7-8-13-47(46)55(71)62-61-50/h5,7-15,18,21,30-32,34-35,42H,1,4,6,16-17,19-20,22-29,33,36-38H2,2-3H3,(H,60,63)(H,62,71)/b39-30-.

What are the key properties of 4-[[3-[4-[2-[4-[[1-[5-(3-ethylphenyl)-3-[[1-[(3Z)-4-methyl-2-methylidenehexa-3,5-dienyl]pyrazol-3-yl]amino]pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?

4-[[3-[4-[2-[4-[[1-[5-(3-ethylphenyl)-3-[[1-[(3Z)-4-methyl-2-methylidenehexa-3,5-dienyl]pyrazol-3-yl]amino]pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 986.21 g/mol, XLogP of 7.36, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[4-[2-[4-[[1-[5-(3-ethylphenyl)-3-[[1-[(3Z)-4-methyl-2-methylidenehexa-3,5-dienyl]pyrazol-3-yl]amino]pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 176580077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).