N-(5-fluoro-2-methylphenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide

C27H27FN6O — CID 46855899

IUPACN-(5-fluoro-2-methylphenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide
SMILESCc1ccc(F)cc1NC(=O)CN1CCN(c2nnc(Cc3ccncc3)c3ccccc23)CC1
InChIInChI=1S/C27H27FN6O/c1-19-6-7-21(28)17-24(19)30-26(35)18-33-12-14-34(15-13-33)27-23-5-3-2-4-22(23)25(31-32-27)16-20-8-10-29-11-9-20/h2-11,17H,12-16,18H2,1H3,(H,30,35)
InChIKeyQUDRACQNWGVLMK-UHFFFAOYSA-N
MW470.55 g/mol
LogP3.82
Rot. Bonds6

About N-(5-fluoro-2-methylphenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide

N-(5-fluoro-2-methylphenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide (PubChem CID 46855899) has the molecular formula C27H27FN6O and a molecular weight of 470.55 g/mol. Its IUPAC name is N-(5-fluoro-2-methylphenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(5-fluoro-2-methylphenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide
PubChem CID46855899
Molecular FormulaC27H27FN6O
Molecular Weight470.55 g/mol
Exact Mass470.22
IUPAC NameN-(5-fluoro-2-methylphenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide
SMILESCc1ccc(F)cc1NC(=O)CN1CCN(c2nnc(Cc3ccncc3)c3ccccc23)CC1
InChIInChI=1S/C27H27FN6O/c1-19-6-7-21(28)17-24(19)30-26(35)18-33-12-14-34(15-13-33)27-23-5-3-2-4-22(23)25(31-32-27)16-20-8-10-29-11-9-20/h2-11,17H,12-16,18H2,1H3,(H,30,35)
InChIKeyQUDRACQNWGVLMK-UHFFFAOYSA-N
XLogP3.82
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 141339870
2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-(3,4-difluorophenyl)acetamide
CID 46856173
2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-(3-bromophenyl)acetamide
CID 46854081
N-(5-fluoro-2-methylphenyl)-2-(4-pyrazin-2-ylpiperazin-1-yl)acetamide
CID 18167910
N-(3-bromophenyl)-2-[4-[4-(2-pyridin-4-ylethyl)phthalazin-1-yl]piperazin-1-yl]acetamide
CID 141339862
1-(4-methylpiperazin-1-yl)-4-(pyridin-4-ylmethyl)phthalazine
CID 20875729
2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-N-(5-fluoro-2-methylphenyl)acetamide
CID 1448805
N-(5-fluoro-2-methylphenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetamide
CID 18084912
N-(2,4-difluorophenyl)-2-[1-oxo-4-(pyridin-4-ylmethyl)phthalazin-2-yl]acetamide
CID 122175759
N-(5-fluoro-2-methylphenyl)-2-(3-hydroxypyrrolidin-1-yl)acetamide
CID 62917861
N-(4-fluoro-2-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 50875792
N-(5-fluoro-2-methylphenyl)-2-[(3S)-3-methylpiperidin-1-yl]acetamide
CID 51454328

Frequently Asked Questions

What is the IUPAC name of N-(5-fluoro-2-methylphenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide?
The IUPAC name of N-(5-fluoro-2-methylphenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide (CID 46855899) is N-(5-fluoro-2-methylphenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-(5-fluoro-2-methylphenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide?
The canonical SMILES for N-(5-fluoro-2-methylphenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide is Cc1ccc(F)cc1NC(=O)CN1CCN(c2nnc(Cc3ccncc3)c3ccccc23)CC1.
What is the InChIKey of N-(5-fluoro-2-methylphenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide?
The InChIKey is QUDRACQNWGVLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN6O/c1-19-6-7-21(28)17-24(19)30-26(35)18-33-12-14-34(15-13-33)27-23-5-3-2-4-22(23)25(31-32-27)16-20-8-10-29-11-9-20/h2-11,17H,12-16,18H2,1H3,(H,30,35).
What are the key properties of N-(5-fluoro-2-methylphenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide?
N-(5-fluoro-2-methylphenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide has a molecular weight of 470.55 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-fluoro-2-methylphenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide is sourced from PubChem (CID 46855899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).