2,2,3,3,4,4,4-heptafluorobutyl 2-[[4-(4-bromopyrazol-1-yl)pyrimidin-2-yl]-methylamino]acetate

C14H11BrF7N5O2 — CID 23545983

IUPAC2,2,3,3,4,4,4-heptafluorobutyl 2-[[4-(4-bromopyrazol-1-yl)pyrimidin-2-yl]-methylamino]acetate
SMILESCN(CC(=O)OCC(F)(F)C(F)(F)C(F)(F)F)c1nccc(-n2cc(Br)cn2)n1
InChIInChI=1S/C14H11BrF7N5O2/c1-26(11-23-3-2-9(25-11)27-5-8(15)4-24-27)6-10(28)29-7-12(16,17)13(18,19)14(20,21)22/h2-5H,6-7H2,1H3
InChIKeyYPUQAFVOVFCHIH-UHFFFAOYSA-N
MW494.17 g/mol
LogP3.24
Rot. Bonds7

About 2,2,3,3,4,4,4-heptafluorobutyl 2-[[4-(4-bromopyrazol-1-yl)pyrimidin-2-yl]-methylamino]acetate

2,2,3,3,4,4,4-heptafluorobutyl 2-[[4-(4-bromopyrazol-1-yl)pyrimidin-2-yl]-methylamino]acetate (PubChem CID 23545983) has the molecular formula C14H11BrF7N5O2 and a molecular weight of 494.17 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluorobutyl 2-[[4-(4-bromopyrazol-1-yl)pyrimidin-2-yl]-methylamino]acetate.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptafluorobutyl 2-[[4-(4-bromopyrazol-1-yl)pyrimidin-2-yl]-methylamino]acetate
PubChem CID23545983
Molecular FormulaC14H11BrF7N5O2
Molecular Weight494.17 g/mol
Exact Mass493.00
IUPAC Name2,2,3,3,4,4,4-heptafluorobutyl 2-[[4-(4-bromopyrazol-1-yl)pyrimidin-2-yl]-methylamino]acetate
SMILESCN(CC(=O)OCC(F)(F)C(F)(F)C(F)(F)F)c1nccc(-n2cc(Br)cn2)n1
InChIInChI=1S/C14H11BrF7N5O2/c1-26(11-23-3-2-9(25-11)27-5-8(15)4-24-27)6-10(28)29-7-12(16,17)13(18,19)14(20,21)22/h2-5H,6-7H2,1H3
InChIKeyYPUQAFVOVFCHIH-UHFFFAOYSA-N
XLogP3.24
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.17
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

1,1,1-Trifluoropropan-2-yl 2-[[4-(4-bromopyrazol-1-yl)pyrimidin-2-yl]-methylamino]acetate
CID 23545969
2,2,2-Trifluoroethyl 2-[methyl-(4-pyrazol-1-ylpyrimidin-2-yl)amino]acetate
CID 23545970
2,2,2-Trifluoroethyl 2-[[4-(4-bromopyrazol-1-yl)pyrimidin-2-yl]-methylamino]acetate
CID 23545971
2,2,2-Trifluoroethyl 2-[[4-(4-methoxypyrazol-1-yl)pyrimidin-2-yl]-methylamino]acetate
CID 23545972
3,3,4,4,4-Pentafluorobutan-2-yl 2-[4-(4-bromopyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate
CID 23545974
2,2,3,3,3-Pentafluoropropyl 2-[methyl-(4-pyrazol-1-ylpyrimidin-2-yl)amino]acetate
CID 23545976
3,3,4,4,5,5,5-Heptafluoropentan-2-yl 2-[4-(4-bromopyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate
CID 23545977
2,2,3,3,4,4,4-Heptafluorobutyl 2-[4-(4-bromopyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate
CID 23545980
2,2,3,3,4,4,4-Heptafluorobutyl 2-[methyl-(4-pyrazol-1-ylpyrimidin-2-yl)amino]acetate
CID 23545982
2,2,3,3,4,4,4-Heptafluorobutyl 2-[[4-(4-chloropyrazol-1-yl)pyrimidin-2-yl]-methylamino]acetate
CID 23545984
2,2,3,3,4,4,4-Heptafluorobutyl 2-[[4-(4-methoxypyrazol-1-yl)pyrimidin-2-yl]-methylamino]acetate
CID 23545985
2,2,3,3,4,4,5,5-Octafluoropentyl 2-[methyl-(4-pyrazol-1-ylpyrimidin-2-yl)amino]acetate
CID 23545989

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,4-heptafluorobutyl 2-[[4-(4-bromopyrazol-1-yl)pyrimidin-2-yl]-methylamino]acetate?
The IUPAC name of 2,2,3,3,4,4,4-heptafluorobutyl 2-[[4-(4-bromopyrazol-1-yl)pyrimidin-2-yl]-methylamino]acetate (CID 23545983) is 2,2,3,3,4,4,4-heptafluorobutyl 2-[[4-(4-bromopyrazol-1-yl)pyrimidin-2-yl]-methylamino]acetate.
What is the SMILES notation for 2,2,3,3,4,4,4-heptafluorobutyl 2-[[4-(4-bromopyrazol-1-yl)pyrimidin-2-yl]-methylamino]acetate?
The canonical SMILES for 2,2,3,3,4,4,4-heptafluorobutyl 2-[[4-(4-bromopyrazol-1-yl)pyrimidin-2-yl]-methylamino]acetate is CN(CC(=O)OCC(F)(F)C(F)(F)C(F)(F)F)c1nccc(-n2cc(Br)cn2)n1.
What is the InChIKey of 2,2,3,3,4,4,4-heptafluorobutyl 2-[[4-(4-bromopyrazol-1-yl)pyrimidin-2-yl]-methylamino]acetate?
The InChIKey is YPUQAFVOVFCHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF7N5O2/c1-26(11-23-3-2-9(25-11)27-5-8(15)4-24-27)6-10(28)29-7-12(16,17)13(18,19)14(20,21)22/h2-5H,6-7H2,1H3.
What are the key properties of 2,2,3,3,4,4,4-heptafluorobutyl 2-[[4-(4-bromopyrazol-1-yl)pyrimidin-2-yl]-methylamino]acetate?
2,2,3,3,4,4,4-heptafluorobutyl 2-[[4-(4-bromopyrazol-1-yl)pyrimidin-2-yl]-methylamino]acetate has a molecular weight of 494.17 g/mol, XLogP of 3.24, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,4-heptafluorobutyl 2-[[4-(4-bromopyrazol-1-yl)pyrimidin-2-yl]-methylamino]acetate is sourced from PubChem (CID 23545983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).