4-[2-[(3S)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-3-methylpiperazin-1-yl]-2-oxoethyl]-3-fluorobenzonitrile;hydrochloride

C₂₉H₂₄ClFN₆O — CID 159862942

About 4-[2-[(3S)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-3-methylpiperazin-1-yl]-2-oxoethyl]-3-fluorobenzonitrile;hydrochloride

4-[2-[(3S)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-3-methylpiperazin-1-yl]-2-oxoethyl]-3-fluorobenzonitrile;hydrochloride (PubChem CID 159862942) has the molecular formula C₂₉H₂₄ClFN₆O and a molecular weight of 527.00 g/mol. Its IUPAC name is 4-[2-[(3S)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-3-methylpiperazin-1-yl]-2-oxoethyl]-3-fluorobenzonitrile;hydrochloride.

Molecular Properties

• Compound Name: 4-[2-[(3S)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-3-methylpiperazin-1-yl]-2-oxoethyl]-3-fluorobenzonitrile;hydrochloride
• PubChem CID: 159862942
• Molecular Formula: C₂₉H₂₄ClFN₆O
• Molecular Weight: 527.00 g/mol
• Exact Mass: 526.17
• IUPAC Name: 4-[2-[(3S)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-3-methylpiperazin-1-yl]-2-oxoethyl]-3-fluorobenzonitrile;hydrochloride
• SMILES: C[C@H]1CN(C(=O)Cc2ccc(C#N)cc2F)CCN1c1nnc(-c2ccc(C#N)cc2)c2ccccc12.Cl
• InChI: InChI=1S/C29H23FN6O.ClH/c1-19-18-35(27(37)15-23-11-8-21(17-32)14-26(23)30)12-13-36(19)29-25-5-3-2-4-24(25)28(33-34-29)22-9-6-20(16-31)7-10-22;/h2-11,14,19H,12-13,15,18H2,1H3;1H/t19-;/m0./s1
• InChIKey: XKLJEVZDVHOJIY-FYZYNONXSA-N
• XLogP: 4.88
• TPSA: 96.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.00
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3S)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-3-methylpiperazin-1-yl]-2-oxoethyl]-3-fluorobenzonitrile;hydrochloride?

The IUPAC name of 4-[2-[(3S)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-3-methylpiperazin-1-yl]-2-oxoethyl]-3-fluorobenzonitrile;hydrochloride (CID 159862942) is 4-[2-[(3S)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-3-methylpiperazin-1-yl]-2-oxoethyl]-3-fluorobenzonitrile;hydrochloride.

What is the SMILES notation for 4-[2-[(3S)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-3-methylpiperazin-1-yl]-2-oxoethyl]-3-fluorobenzonitrile;hydrochloride?

The canonical SMILES for 4-[2-[(3S)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-3-methylpiperazin-1-yl]-2-oxoethyl]-3-fluorobenzonitrile;hydrochloride is C[C@H]1CN(C(=O)Cc2ccc(C#N)cc2F)CCN1c1nnc(-c2ccc(C#N)cc2)c2ccccc12.Cl.

What is the InChIKey of 4-[2-[(3S)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-3-methylpiperazin-1-yl]-2-oxoethyl]-3-fluorobenzonitrile;hydrochloride?

The InChIKey is XKLJEVZDVHOJIY-FYZYNONXSA-N. The full InChI is InChI=1S/C29H23FN6O.ClH/c1-19-18-35(27(37)15-23-11-8-21(17-32)14-26(23)30)12-13-36(19)29-25-5-3-2-4-24(25)28(33-34-29)22-9-6-20(16-31)7-10-22;/h2-11,14,19H,12-13,15,18H2,1H3;1H/t19-;/m0./s1.

What are the key properties of 4-[2-[(3S)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-3-methylpiperazin-1-yl]-2-oxoethyl]-3-fluorobenzonitrile;hydrochloride?

4-[2-[(3S)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-3-methylpiperazin-1-yl]-2-oxoethyl]-3-fluorobenzonitrile;hydrochloride has a molecular weight of 527.00 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(3S)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-3-methylpiperazin-1-yl]-2-oxoethyl]-3-fluorobenzonitrile;hydrochloride is sourced from PubChem (CID 159862942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159862942 — identifiers, structure, computed properties (public domain)

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