methyl 2-[(2R)-4-[6-[(4-fluorophenyl)methyl]-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate

C25H26F4N6O2 — CID 59191470

IUPACmethyl 2-[(2R)-4-[6-[(4-fluorophenyl)methyl]-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(N2CCN(c3nnc(Cc4ccc(F)cc4)c(C)c3C)C[C@H]2C)nc1C(F)(F)F
InChIInChI=1S/C25H26F4N6O2/c1-14-13-34(22-16(3)15(2)20(32-33-22)11-17-5-7-18(26)8-6-17)9-10-35(14)24-30-12-19(23(36)37-4)21(31-24)25(27,28)29/h5-8,12,14H,9-11,13H2,1-4H3/t14-/m1/s1
InChIKeyJOXUUCKOWAAZLA-CQSZACIVSA-N
MW518.52 g/mol
LogP4.13
Rot. Bonds5

About methyl 2-[(2R)-4-[6-[(4-fluorophenyl)methyl]-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate

methyl 2-[(2R)-4-[6-[(4-fluorophenyl)methyl]-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate (PubChem CID 59191470) has the molecular formula C25H26F4N6O2 and a molecular weight of 518.52 g/mol. Its IUPAC name is methyl 2-[(2R)-4-[6-[(4-fluorophenyl)methyl]-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2R)-4-[6-[(4-fluorophenyl)methyl]-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
PubChem CID59191470
Molecular FormulaC25H26F4N6O2
Molecular Weight518.52 g/mol
Exact Mass518.21
IUPAC Namemethyl 2-[(2R)-4-[6-[(4-fluorophenyl)methyl]-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(N2CCN(c3nnc(Cc4ccc(F)cc4)c(C)c3C)C[C@H]2C)nc1C(F)(F)F
InChIInChI=1S/C25H26F4N6O2/c1-14-13-34(22-16(3)15(2)20(32-33-22)11-17-5-7-18(26)8-6-17)9-10-35(14)24-30-12-19(23(36)37-4)21(31-24)25(27,28)29/h5-8,12,14H,9-11,13H2,1-4H3/t14-/m1/s1
InChIKeyJOXUUCKOWAAZLA-CQSZACIVSA-N
XLogP4.13
TPSA84.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.52
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R)-4-[6-[(4-fluorophenyl)methyl]-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The IUPAC name of methyl 2-[(2R)-4-[6-[(4-fluorophenyl)methyl]-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate (CID 59191470) is methyl 2-[(2R)-4-[6-[(4-fluorophenyl)methyl]-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 2-[(2R)-4-[6-[(4-fluorophenyl)methyl]-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The canonical SMILES for methyl 2-[(2R)-4-[6-[(4-fluorophenyl)methyl]-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate is COC(=O)c1cnc(N2CCN(c3nnc(Cc4ccc(F)cc4)c(C)c3C)C[C@H]2C)nc1C(F)(F)F.
What is the InChIKey of methyl 2-[(2R)-4-[6-[(4-fluorophenyl)methyl]-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The InChIKey is JOXUUCKOWAAZLA-CQSZACIVSA-N. The full InChI is InChI=1S/C25H26F4N6O2/c1-14-13-34(22-16(3)15(2)20(32-33-22)11-17-5-7-18(26)8-6-17)9-10-35(14)24-30-12-19(23(36)37-4)21(31-24)25(27,28)29/h5-8,12,14H,9-11,13H2,1-4H3/t14-/m1/s1.
What are the key properties of methyl 2-[(2R)-4-[6-[(4-fluorophenyl)methyl]-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
methyl 2-[(2R)-4-[6-[(4-fluorophenyl)methyl]-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate has a molecular weight of 518.52 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R)-4-[6-[(4-fluorophenyl)methyl]-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 59191470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).