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

C26H27F5N6O2 — CID 68551734

IUPACethyl 2-[4-[6-[(2,4-difluorophenyl)methyl]-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(c3nnc(Cc4ccc(F)cc4F)c(C)c3C)CC2C)nc1C(F)(F)F
InChIInChI=1S/C26H27F5N6O2/c1-5-39-24(38)19-12-32-25(33-22(19)26(29,30)31)37-9-8-36(13-14(37)2)23-16(4)15(3)21(34-35-23)10-17-6-7-18(27)11-20(17)28/h6-7,11-12,14H,5,8-10,13H2,1-4H3
InChIKeyDYGCINYUEKOJBJ-UHFFFAOYSA-N
MW550.53 g/mol
LogP4.66
Rot. Bonds6

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

ethyl 2-[4-[6-[(2,4-difluorophenyl)methyl]-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate (PubChem CID 68551734) has the molecular formula C26H27F5N6O2 and a molecular weight of 550.53 g/mol. Its IUPAC name is ethyl 2-[4-[6-[(2,4-difluorophenyl)methyl]-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-[6-[(2,4-difluorophenyl)methyl]-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
PubChem CID68551734
Molecular FormulaC26H27F5N6O2
Molecular Weight550.53 g/mol
Exact Mass550.21
IUPAC Nameethyl 2-[4-[6-[(2,4-difluorophenyl)methyl]-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(c3nnc(Cc4ccc(F)cc4F)c(C)c3C)CC2C)nc1C(F)(F)F
InChIInChI=1S/C26H27F5N6O2/c1-5-39-24(38)19-12-32-25(33-22(19)26(29,30)31)37-9-8-36(13-14(37)2)23-16(4)15(3)21(34-35-23)10-17-6-7-18(27)11-20(17)28/h6-7,11-12,14H,5,8-10,13H2,1-4H3
InChIKeyDYGCINYUEKOJBJ-UHFFFAOYSA-N
XLogP4.66
TPSA84.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.53
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[6-[(2,4-difluorophenyl)methyl]-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[4-[6-[(2,4-difluorophenyl)methyl]-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate (CID 68551734) is ethyl 2-[4-[6-[(2,4-difluorophenyl)methyl]-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[4-[6-[(2,4-difluorophenyl)methyl]-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[4-[6-[(2,4-difluorophenyl)methyl]-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(N2CCN(c3nnc(Cc4ccc(F)cc4F)c(C)c3C)CC2C)nc1C(F)(F)F.
What is the InChIKey of ethyl 2-[4-[6-[(2,4-difluorophenyl)methyl]-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The InChIKey is DYGCINYUEKOJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F5N6O2/c1-5-39-24(38)19-12-32-25(33-22(19)26(29,30)31)37-9-8-36(13-14(37)2)23-16(4)15(3)21(34-35-23)10-17-6-7-18(27)11-20(17)28/h6-7,11-12,14H,5,8-10,13H2,1-4H3.
What are the key properties of ethyl 2-[4-[6-[(2,4-difluorophenyl)methyl]-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
ethyl 2-[4-[6-[(2,4-difluorophenyl)methyl]-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate has a molecular weight of 550.53 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[6-[(2,4-difluorophenyl)methyl]-4,5-dimethylpyridazin-3-yl]-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 68551734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).