1-[4-[2-[(2,3-difluorophenyl)methyl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone

C22H24F2N6O — CID 158783336

IUPAC1-[4-[2-[(2,3-difluorophenyl)methyl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cc(-n3nc(C)cc3C)nc(Cc3cccc(F)c3F)n2)CC1
InChIInChI=1S/C22H24F2N6O/c1-14-11-15(2)30(27-14)21-13-20(29-9-7-28(8-10-29)16(3)31)25-19(26-21)12-17-5-4-6-18(23)22(17)24/h4-6,11,13H,7-10,12H2,1-3H3
InChIKeyIRJAMGGFVKIJDZ-UHFFFAOYSA-N
MW426.47 g/mol
LogP2.82
Rot. Bonds4

About 1-[4-[2-[(2,3-difluorophenyl)methyl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone

1-[4-[2-[(2,3-difluorophenyl)methyl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 158783336) has the molecular formula C22H24F2N6O and a molecular weight of 426.47 g/mol. Its IUPAC name is 1-[4-[2-[(2,3-difluorophenyl)methyl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-[(2,3-difluorophenyl)methyl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone
PubChem CID158783336
Molecular FormulaC22H24F2N6O
Molecular Weight426.47 g/mol
Exact Mass426.20
IUPAC Name1-[4-[2-[(2,3-difluorophenyl)methyl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cc(-n3nc(C)cc3C)nc(Cc3cccc(F)c3F)n2)CC1
InChIInChI=1S/C22H24F2N6O/c1-14-11-15(2)30(27-14)21-13-20(29-9-7-28(8-10-29)16(3)31)25-19(26-21)12-17-5-4-6-18(23)22(17)24/h4-6,11,13H,7-10,12H2,1-3H3
InChIKeyIRJAMGGFVKIJDZ-UHFFFAOYSA-N
XLogP2.82
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(2,3-difluorophenyl)methyl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-[(2,3-difluorophenyl)methyl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone (CID 158783336) is 1-[4-[2-[(2,3-difluorophenyl)methyl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-[(2,3-difluorophenyl)methyl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-[(2,3-difluorophenyl)methyl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2cc(-n3nc(C)cc3C)nc(Cc3cccc(F)c3F)n2)CC1.
What is the InChIKey of 1-[4-[2-[(2,3-difluorophenyl)methyl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The InChIKey is IRJAMGGFVKIJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N6O/c1-14-11-15(2)30(27-14)21-13-20(29-9-7-28(8-10-29)16(3)31)25-19(26-21)12-17-5-4-6-18(23)22(17)24/h4-6,11,13H,7-10,12H2,1-3H3.
What are the key properties of 1-[4-[2-[(2,3-difluorophenyl)methyl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone?
1-[4-[2-[(2,3-difluorophenyl)methyl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 426.47 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[(2,3-difluorophenyl)methyl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 158783336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).