N-(3-fluorophenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide

C26H25FN6O — CID 46856027

IUPACN-(3-fluorophenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(c2nnc(Cc3ccncc3)c3ccccc23)CC1)Nc1cccc(F)c1
InChIInChI=1S/C26H25FN6O/c27-20-4-3-5-21(17-20)29-25(34)18-32-12-14-33(15-13-32)26-23-7-2-1-6-22(23)24(30-31-26)16-19-8-10-28-11-9-19/h1-11,17H,12-16,18H2,(H,29,34)
InChIKeyKXBXWZGGLHZFKD-UHFFFAOYSA-N
MW456.53 g/mol
LogP3.52
Rot. Bonds6

About N-(3-fluorophenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide

N-(3-fluorophenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide (PubChem CID 46856027) has the molecular formula C26H25FN6O and a molecular weight of 456.53 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide
PubChem CID46856027
Molecular FormulaC26H25FN6O
Molecular Weight456.53 g/mol
Exact Mass456.21
IUPAC NameN-(3-fluorophenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(c2nnc(Cc3ccncc3)c3ccccc23)CC1)Nc1cccc(F)c1
InChIInChI=1S/C26H25FN6O/c27-20-4-3-5-21(17-20)29-25(34)18-32-12-14-33(15-13-32)26-23-7-2-1-6-22(23)24(30-31-26)16-19-8-10-28-11-9-19/h1-11,17H,12-16,18H2,(H,29,34)
InChIKeyKXBXWZGGLHZFKD-UHFFFAOYSA-N
XLogP3.52
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Mw-150
CID 86270361
6((S)-3-Benzylpiperazin-1-Yl)-3-(Naphthalen-2-Yl)-4-(Pyridin-4-Yl)Pyrazine
CID 4369379
N-phenyl-4-(pyridin-4-ylmethyl)phthalazin-1-amine
CID 6419386
1-(3-Methylanilino)-4-(4-pyridylmethyl)phthalazine
CID 6419387
N-(4-tert-butylphenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine
CID 6419388
N-(4-phenylphenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine
CID 6419389
N-(3,5-dimethylphenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine
CID 6419394
1-Phenyl-3-(3-(pyridin-2-yl)isoquinolin-1-yl)urea
CID 10640891
4-(isoquinolin-5-yl)-N-m-tolylphthalazin-1-amine
CID 44409436
3-(Naphthalen-2-yl)-6-(piperazin-1-yl)-4-(pyridin-4-yl)pyridazine
CID 121317271
N-(3,4-difluorophenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide
CID 46855896
2-[5-(4-fluorophenyl)-4-pyridin-4-yltriazol-1-yl]-N-(5-phenyl-2-pyridinyl)acetamide
CID 134134596

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide?
The IUPAC name of N-(3-fluorophenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide (CID 46856027) is N-(3-fluorophenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-(3-fluorophenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide?
The canonical SMILES for N-(3-fluorophenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide is O=C(CN1CCN(c2nnc(Cc3ccncc3)c3ccccc23)CC1)Nc1cccc(F)c1.
What is the InChIKey of N-(3-fluorophenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide?
The InChIKey is KXBXWZGGLHZFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6O/c27-20-4-3-5-21(17-20)29-25(34)18-32-12-14-33(15-13-32)26-23-7-2-1-6-22(23)24(30-31-26)16-19-8-10-28-11-9-19/h1-11,17H,12-16,18H2,(H,29,34).
What are the key properties of N-(3-fluorophenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide?
N-(3-fluorophenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide has a molecular weight of 456.53 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide is sourced from PubChem (CID 46856027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).