2-[6-[4-[4-[(2,4-difluorophenyl)methyl]phthalazin-1-yl]piperazin-1-yl]-3-pyridinyl]propan-2-ol

C27H27F2N5O — CID 59240581

IUPAC2-[6-[4-[4-[(2,4-difluorophenyl)methyl]phthalazin-1-yl]piperazin-1-yl]-3-pyridinyl]propan-2-ol
SMILESCC(C)(O)c1ccc(N2CCN(c3nnc(Cc4ccc(F)cc4F)c4ccccc34)CC2)nc1
InChIInChI=1S/C27H27F2N5O/c1-27(2,35)19-8-10-25(30-17-19)33-11-13-34(14-12-33)26-22-6-4-3-5-21(22)24(31-32-26)15-18-7-9-20(28)16-23(18)29/h3-10,16-17,35H,11-15H2,1-2H3
InChIKeyVMYLWTQRTGGVBK-UHFFFAOYSA-N
MW475.54 g/mol
LogP4.45
Rot. Bonds5

About 2-[6-[4-[4-[(2,4-difluorophenyl)methyl]phthalazin-1-yl]piperazin-1-yl]-3-pyridinyl]propan-2-ol

2-[6-[4-[4-[(2,4-difluorophenyl)methyl]phthalazin-1-yl]piperazin-1-yl]-3-pyridinyl]propan-2-ol (PubChem CID 59240581) has the molecular formula C27H27F2N5O and a molecular weight of 475.54 g/mol. Its IUPAC name is 2-[6-[4-[4-[(2,4-difluorophenyl)methyl]phthalazin-1-yl]piperazin-1-yl]-3-pyridinyl]propan-2-ol.

Molecular Properties

Compound Name2-[6-[4-[4-[(2,4-difluorophenyl)methyl]phthalazin-1-yl]piperazin-1-yl]-3-pyridinyl]propan-2-ol
PubChem CID59240581
Molecular FormulaC27H27F2N5O
Molecular Weight475.54 g/mol
Exact Mass475.22
IUPAC Name2-[6-[4-[4-[(2,4-difluorophenyl)methyl]phthalazin-1-yl]piperazin-1-yl]-3-pyridinyl]propan-2-ol
SMILESCC(C)(O)c1ccc(N2CCN(c3nnc(Cc4ccc(F)cc4F)c4ccccc34)CC2)nc1
InChIInChI=1S/C27H27F2N5O/c1-27(2,35)19-8-10-25(30-17-19)33-11-13-34(14-12-33)26-22-6-4-3-5-21(22)24(31-32-26)15-18-7-9-20(28)16-23(18)29/h3-10,16-17,35H,11-15H2,1-2H3
InChIKeyVMYLWTQRTGGVBK-UHFFFAOYSA-N
XLogP4.45
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.54
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[4-[(2,4-difluorophenyl)methyl]phthalazin-1-yl]piperazin-1-yl]-3-pyridinyl]propan-2-ol?
The IUPAC name of 2-[6-[4-[4-[(2,4-difluorophenyl)methyl]phthalazin-1-yl]piperazin-1-yl]-3-pyridinyl]propan-2-ol (CID 59240581) is 2-[6-[4-[4-[(2,4-difluorophenyl)methyl]phthalazin-1-yl]piperazin-1-yl]-3-pyridinyl]propan-2-ol.
What is the SMILES notation for 2-[6-[4-[4-[(2,4-difluorophenyl)methyl]phthalazin-1-yl]piperazin-1-yl]-3-pyridinyl]propan-2-ol?
The canonical SMILES for 2-[6-[4-[4-[(2,4-difluorophenyl)methyl]phthalazin-1-yl]piperazin-1-yl]-3-pyridinyl]propan-2-ol is CC(C)(O)c1ccc(N2CCN(c3nnc(Cc4ccc(F)cc4F)c4ccccc34)CC2)nc1.
What is the InChIKey of 2-[6-[4-[4-[(2,4-difluorophenyl)methyl]phthalazin-1-yl]piperazin-1-yl]-3-pyridinyl]propan-2-ol?
The InChIKey is VMYLWTQRTGGVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N5O/c1-27(2,35)19-8-10-25(30-17-19)33-11-13-34(14-12-33)26-22-6-4-3-5-21(22)24(31-32-26)15-18-7-9-20(28)16-23(18)29/h3-10,16-17,35H,11-15H2,1-2H3.
What are the key properties of 2-[6-[4-[4-[(2,4-difluorophenyl)methyl]phthalazin-1-yl]piperazin-1-yl]-3-pyridinyl]propan-2-ol?
2-[6-[4-[4-[(2,4-difluorophenyl)methyl]phthalazin-1-yl]piperazin-1-yl]-3-pyridinyl]propan-2-ol has a molecular weight of 475.54 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-[4-[(2,4-difluorophenyl)methyl]phthalazin-1-yl]piperazin-1-yl]-3-pyridinyl]propan-2-ol is sourced from PubChem (CID 59240581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).