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

C29H24ClFN6O — CID 159862942

IUPAC4-[2-[(3S)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-3-methylpiperazin-1-yl]-2-oxoethyl]-3-fluorobenzonitrile;hydrochloride
SMILESC[C@H]1CN(C(=O)Cc2ccc(C#N)cc2F)CCN1c1nnc(-c2ccc(C#N)cc2)c2ccccc12.Cl
InChIInChI=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
InChIKeyXKLJEVZDVHOJIY-FYZYNONXSA-N
MW527.00 g/mol
LogP4.88
Rot. Bonds4

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 Name4-[2-[(3S)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-3-methylpiperazin-1-yl]-2-oxoethyl]-3-fluorobenzonitrile;hydrochloride
PubChem CID159862942
Molecular FormulaC29H24ClFN6O
Molecular Weight527.00 g/mol
Exact Mass526.17
IUPAC Name4-[2-[(3S)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-3-methylpiperazin-1-yl]-2-oxoethyl]-3-fluorobenzonitrile;hydrochloride
SMILESC[C@H]1CN(C(=O)Cc2ccc(C#N)cc2F)CCN1c1nnc(-c2ccc(C#N)cc2)c2ccccc12.Cl
InChIInChI=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
InChIKeyXKLJEVZDVHOJIY-FYZYNONXSA-N
XLogP4.88
TPSA96.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.00
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-N-(4-cyano-2-fluorophenyl)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-3-methylpiperazine-1-carboxamide;hydrochloride
CID 67345347
4-[4-[(2S)-2-methyl-4-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperazin-1-yl]phthalazin-1-yl]benzonitrile;hydrochloride
CID 158180063
4-[4-[(2S)-4-[2-[4-(difluoromethoxy)phenyl]acetyl]-2-methylpiperazin-1-yl]phthalazin-1-yl]benzonitrile
CID 58379040
4-[4-(4-cyanophenyl)phthalazin-1-yl]-N-(2,4-difluorophenyl)-3-methylpiperazine-1-carboxamide
CID 67346969
(3S)-4-[4-(4-cyanophenyl)phthalazin-1-yl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]-3-methylpiperazine-1-carboxamide
CID 67346628
2-(4-chlorophenyl)-1-[(3S)-3-methyl-4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethanone
CID 58378947
[4-[4-(4-fluorophenyl)phthalazin-1-yl]-3-methylpiperazin-1-yl]-phenylmethanone
CID 25153875
2-(2,4-difluorophenyl)-1-[(2R)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-2-methylpiperazin-1-yl]ethanone
CID 58379056
4-[4-[(3S)-4-[2-(4-fluorophenyl)acetyl]-3-methylpiperazin-1-yl]phthalazin-1-yl]benzonitrile
CID 58379047
4-[4-(4-fluorophenyl)phthalazin-1-yl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylpiperazine-1-carboxamide;hydrochloride
CID 87364438
(3S)-4-[4-(4-fluorophenyl)phthalazin-1-yl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylpiperazine-1-carboxamide;hydrochloride
CID 87364435
4-[4-[(2S)-2-methylpiperazin-1-yl]phthalazin-1-yl]benzonitrile
CID 58378973

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).