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

C26H24F2N6O — CID 46855896

IUPACN-(3,4-difluorophenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(c2nnc(Cc3ccncc3)c3ccccc23)CC1)Nc1ccc(F)c(F)c1
InChIInChI=1S/C26H24F2N6O/c27-22-6-5-19(16-23(22)28)30-25(35)17-33-11-13-34(14-12-33)26-21-4-2-1-3-20(21)24(31-32-26)15-18-7-9-29-10-8-18/h1-10,16H,11-15,17H2,(H,30,35)
InChIKeyBOBVAHXPUQNKAT-UHFFFAOYSA-N
MW474.52 g/mol
LogP3.65
Rot. Bonds6

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

N-(3,4-difluorophenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide (PubChem CID 46855896) has the molecular formula C26H24F2N6O and a molecular weight of 474.52 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide
PubChem CID46855896
Molecular FormulaC26H24F2N6O
Molecular Weight474.52 g/mol
Exact Mass474.20
IUPAC NameN-(3,4-difluorophenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(c2nnc(Cc3ccncc3)c3ccccc23)CC1)Nc1ccc(F)c(F)c1
InChIInChI=1S/C26H24F2N6O/c27-22-6-5-19(16-23(22)28)30-25(35)17-33-11-13-34(14-12-33)26-21-4-2-1-3-20(21)24(31-32-26)15-18-7-9-29-10-8-18/h1-10,16H,11-15,17H2,(H,30,35)
InChIKeyBOBVAHXPUQNKAT-UHFFFAOYSA-N
XLogP3.65
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide?
The IUPAC name of N-(3,4-difluorophenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide (CID 46855896) is N-(3,4-difluorophenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide?
The canonical SMILES for N-(3,4-difluorophenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide is O=C(CN1CCN(c2nnc(Cc3ccncc3)c3ccccc23)CC1)Nc1ccc(F)c(F)c1.
What is the InChIKey of N-(3,4-difluorophenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide?
The InChIKey is BOBVAHXPUQNKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N6O/c27-22-6-5-19(16-23(22)28)30-25(35)17-33-11-13-34(14-12-33)26-21-4-2-1-3-20(21)24(31-32-26)15-18-7-9-29-10-8-18/h1-10,16H,11-15,17H2,(H,30,35).
What are the key properties of N-(3,4-difluorophenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide?
N-(3,4-difluorophenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide has a molecular weight of 474.52 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide is sourced from PubChem (CID 46855896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).