1-[2-[4-[6-[(4-fluorophenyl)methyl]-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanone

C25H26F4N6O — CID 72539440

IUPAC1-[2-[4-[6-[(4-fluorophenyl)methyl]-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanone
SMILESCC(=O)c1cnc(N2CCN(c3nnc(Cc4ccc(F)cc4)c(C)c3C)CC2C)nc1C(F)(F)F
InChIInChI=1S/C25H26F4N6O/c1-14-13-34(9-10-35(14)24-30-12-20(17(4)36)22(31-24)25(27,28)29)23-16(3)15(2)21(32-33-23)11-18-5-7-19(26)8-6-18/h5-8,12,14H,9-11,13H2,1-4H3
InChIKeyUBUCQTGUKHYKMY-UHFFFAOYSA-N
MW502.52 g/mol
LogP4.55
Rot. Bonds5

About 1-[2-[4-[6-[(4-fluorophenyl)methyl]-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanone

1-[2-[4-[6-[(4-fluorophenyl)methyl]-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanone (PubChem CID 72539440) has the molecular formula C25H26F4N6O and a molecular weight of 502.52 g/mol. Its IUPAC name is 1-[2-[4-[6-[(4-fluorophenyl)methyl]-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-[4-[6-[(4-fluorophenyl)methyl]-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanone
PubChem CID72539440
Molecular FormulaC25H26F4N6O
Molecular Weight502.52 g/mol
Exact Mass502.21
IUPAC Name1-[2-[4-[6-[(4-fluorophenyl)methyl]-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanone
SMILESCC(=O)c1cnc(N2CCN(c3nnc(Cc4ccc(F)cc4)c(C)c3C)CC2C)nc1C(F)(F)F
InChIInChI=1S/C25H26F4N6O/c1-14-13-34(9-10-35(14)24-30-12-20(17(4)36)22(31-24)25(27,28)29)23-16(3)15(2)21(32-33-23)11-18-5-7-19(26)8-6-18/h5-8,12,14H,9-11,13H2,1-4H3
InChIKeyUBUCQTGUKHYKMY-UHFFFAOYSA-N
XLogP4.55
TPSA75.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.52
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[6-[(4-fluorophenyl)methyl]-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanone?
The IUPAC name of 1-[2-[4-[6-[(4-fluorophenyl)methyl]-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanone (CID 72539440) is 1-[2-[4-[6-[(4-fluorophenyl)methyl]-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[2-[4-[6-[(4-fluorophenyl)methyl]-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[2-[4-[6-[(4-fluorophenyl)methyl]-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanone is CC(=O)c1cnc(N2CCN(c3nnc(Cc4ccc(F)cc4)c(C)c3C)CC2C)nc1C(F)(F)F.
What is the InChIKey of 1-[2-[4-[6-[(4-fluorophenyl)methyl]-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanone?
The InChIKey is UBUCQTGUKHYKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F4N6O/c1-14-13-34(9-10-35(14)24-30-12-20(17(4)36)22(31-24)25(27,28)29)23-16(3)15(2)21(32-33-23)11-18-5-7-19(26)8-6-18/h5-8,12,14H,9-11,13H2,1-4H3.
What are the key properties of 1-[2-[4-[6-[(4-fluorophenyl)methyl]-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanone?
1-[2-[4-[6-[(4-fluorophenyl)methyl]-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanone has a molecular weight of 502.52 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[6-[(4-fluorophenyl)methyl]-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]ethanone is sourced from PubChem (CID 72539440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).