N-[[2-(difluoromethoxy)phenyl]methyl]-N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine

C26H28F2N6O — CID 86342774

IUPACN-[[2-(difluoromethoxy)phenyl]methyl]-N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine
SMILESCN(Cc1ccccc1OC(F)F)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1
InChIInChI=1S/C26H28F2N6O/c1-32(17-18-7-3-6-10-23(18)35-26(27)28)19-12-15-34(16-13-19)25-21-9-5-4-8-20(21)24(30-31-25)22-11-14-29-33(22)2/h3-11,14,19,26H,12-13,15-17H2,1-2H3
InChIKeyKYADPQXFUYNAFT-UHFFFAOYSA-N
MW478.55 g/mol
LogP4.73
Rot. Bonds7

About N-[[2-(difluoromethoxy)phenyl]methyl]-N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine

N-[[2-(difluoromethoxy)phenyl]methyl]-N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine (PubChem CID 86342774) has the molecular formula C26H28F2N6O and a molecular weight of 478.55 g/mol. Its IUPAC name is N-[[2-(difluoromethoxy)phenyl]methyl]-N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine.

Molecular Properties

Compound NameN-[[2-(difluoromethoxy)phenyl]methyl]-N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine
PubChem CID86342774
Molecular FormulaC26H28F2N6O
Molecular Weight478.55 g/mol
Exact Mass478.23
IUPAC NameN-[[2-(difluoromethoxy)phenyl]methyl]-N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine
SMILESCN(Cc1ccccc1OC(F)F)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1
InChIInChI=1S/C26H28F2N6O/c1-32(17-18-7-3-6-10-23(18)35-26(27)28)19-12-15-34(16-13-19)25-21-9-5-4-8-20(21)24(30-31-25)22-11-14-29-33(22)2/h3-11,14,19,26H,12-13,15-17H2,1-2H3
InChIKeyKYADPQXFUYNAFT-UHFFFAOYSA-N
XLogP4.73
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(difluoromethoxy)phenyl]methyl]-N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine?
The IUPAC name of N-[[2-(difluoromethoxy)phenyl]methyl]-N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine (CID 86342774) is N-[[2-(difluoromethoxy)phenyl]methyl]-N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine.
What is the SMILES notation for N-[[2-(difluoromethoxy)phenyl]methyl]-N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine?
The canonical SMILES for N-[[2-(difluoromethoxy)phenyl]methyl]-N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine is CN(Cc1ccccc1OC(F)F)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1.
What is the InChIKey of N-[[2-(difluoromethoxy)phenyl]methyl]-N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine?
The InChIKey is KYADPQXFUYNAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N6O/c1-32(17-18-7-3-6-10-23(18)35-26(27)28)19-12-15-34(16-13-19)25-21-9-5-4-8-20(21)24(30-31-25)22-11-14-29-33(22)2/h3-11,14,19,26H,12-13,15-17H2,1-2H3.
What are the key properties of N-[[2-(difluoromethoxy)phenyl]methyl]-N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine?
N-[[2-(difluoromethoxy)phenyl]methyl]-N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine has a molecular weight of 478.55 g/mol, XLogP of 4.73, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(difluoromethoxy)phenyl]methyl]-N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine is sourced from PubChem (CID 86342774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).