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

C25H26F2N6O — CID 86342589

IUPACN-[[2-(difluoromethoxy)phenyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine
SMILESCn1nccc1-c1nnc(N2CCC(NCc3ccccc3OC(F)F)CC2)c2ccccc12
InChIInChI=1S/C25H26F2N6O/c1-32-21(10-13-29-32)23-19-7-3-4-8-20(19)24(31-30-23)33-14-11-18(12-15-33)28-16-17-6-2-5-9-22(17)34-25(26)27/h2-10,13,18,25,28H,11-12,14-16H2,1H3
InChIKeyBXVACGNCFIHCRV-UHFFFAOYSA-N
MW464.52 g/mol
LogP4.39
Rot. Bonds7

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

N-[[2-(difluoromethoxy)phenyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine (PubChem CID 86342589) has the molecular formula C25H26F2N6O and a molecular weight of 464.52 g/mol. Its IUPAC name is N-[[2-(difluoromethoxy)phenyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine.

Molecular Properties

Compound NameN-[[2-(difluoromethoxy)phenyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine
PubChem CID86342589
Molecular FormulaC25H26F2N6O
Molecular Weight464.52 g/mol
Exact Mass464.21
IUPAC NameN-[[2-(difluoromethoxy)phenyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine
SMILESCn1nccc1-c1nnc(N2CCC(NCc3ccccc3OC(F)F)CC2)c2ccccc12
InChIInChI=1S/C25H26F2N6O/c1-32-21(10-13-29-32)23-19-7-3-4-8-20(19)24(31-30-23)33-14-11-18(12-15-33)28-16-17-6-2-5-9-22(17)34-25(26)27/h2-10,13,18,25,28H,11-12,14-16H2,1H3
InChIKeyBXVACGNCFIHCRV-UHFFFAOYSA-N
XLogP4.39
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(difluoromethoxy)phenyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine?
The IUPAC name of N-[[2-(difluoromethoxy)phenyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine (CID 86342589) is N-[[2-(difluoromethoxy)phenyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine.
What is the SMILES notation for N-[[2-(difluoromethoxy)phenyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine?
The canonical SMILES for N-[[2-(difluoromethoxy)phenyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine is Cn1nccc1-c1nnc(N2CCC(NCc3ccccc3OC(F)F)CC2)c2ccccc12.
What is the InChIKey of N-[[2-(difluoromethoxy)phenyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine?
The InChIKey is BXVACGNCFIHCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N6O/c1-32-21(10-13-29-32)23-19-7-3-4-8-20(19)24(31-30-23)33-14-11-18(12-15-33)28-16-17-6-2-5-9-22(17)34-25(26)27/h2-10,13,18,25,28H,11-12,14-16H2,1H3.
What are the key properties of N-[[2-(difluoromethoxy)phenyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine?
N-[[2-(difluoromethoxy)phenyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine has a molecular weight of 464.52 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(difluoromethoxy)phenyl]methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine is sourced from PubChem (CID 86342589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).