2,2,3,3,4,4,4-heptafluorobutyl 2-[methyl-(4-pyrazol-1-ylpyrimidin-2-yl)amino]acetate

C14H12F7N5O2 — CID 23545982

IUPAC2,2,3,3,4,4,4-heptafluorobutyl 2-[methyl-(4-pyrazol-1-ylpyrimidin-2-yl)amino]acetate
SMILESCN(CC(=O)OCC(F)(F)C(F)(F)C(F)(F)F)c1nccc(-n2cccn2)n1
InChIInChI=1S/C14H12F7N5O2/c1-25(11-22-5-3-9(24-11)26-6-2-4-23-26)7-10(27)28-8-12(15,16)13(17,18)14(19,20)21/h2-6H,7-8H2,1H3
InChIKeyCXWWPSRLGUNPMJ-UHFFFAOYSA-N
MW415.27 g/mol
LogP2.47
Rot. Bonds7

About 2,2,3,3,4,4,4-heptafluorobutyl 2-[methyl-(4-pyrazol-1-ylpyrimidin-2-yl)amino]acetate

2,2,3,3,4,4,4-heptafluorobutyl 2-[methyl-(4-pyrazol-1-ylpyrimidin-2-yl)amino]acetate (PubChem CID 23545982) has the molecular formula C14H12F7N5O2 and a molecular weight of 415.27 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluorobutyl 2-[methyl-(4-pyrazol-1-ylpyrimidin-2-yl)amino]acetate.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptafluorobutyl 2-[methyl-(4-pyrazol-1-ylpyrimidin-2-yl)amino]acetate
PubChem CID23545982
Molecular FormulaC14H12F7N5O2
Molecular Weight415.27 g/mol
Exact Mass415.09
IUPAC Name2,2,3,3,4,4,4-heptafluorobutyl 2-[methyl-(4-pyrazol-1-ylpyrimidin-2-yl)amino]acetate
SMILESCN(CC(=O)OCC(F)(F)C(F)(F)C(F)(F)F)c1nccc(-n2cccn2)n1
InChIInChI=1S/C14H12F7N5O2/c1-25(11-22-5-3-9(24-11)26-6-2-4-23-26)7-10(27)28-8-12(15,16)13(17,18)14(19,20)21/h2-6H,7-8H2,1H3
InChIKeyCXWWPSRLGUNPMJ-UHFFFAOYSA-N
XLogP2.47
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.27
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2,2,3,3,4,4,4-heptafluorobutyl 2-[methyl-(4-pyrazol-1-ylpyrimidin-2-yl)amino]acetate with MolForge

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Related Compounds

4-(6-Pyrazol-1-ylpyrimidin-4-yl)morpholine
CID 661544
methyl 1-(pyrimidin-2-yl)-1H-1,2,4-triazole-3-carboxylate
CID 78953592
Ethyl (1,2,4)triazolo(4,3-c)pyrimidine-3-carboxylate
CID 79822922
2,2-Difluoroethyl 2-(4-pyrazol-1-ylpyrimidin-2-yl)sulfanylacetate
CID 9857490
3,3,3-Trifluoropropyl 2-(4-pyrazol-1-ylpyrimidin-2-yl)sulfanylacetate
CID 9880658
2,2,2-Trifluoroethyl 2-(4-pyrazol-1-ylpyrimidin-2-yl)sulfanylacetate
CID 9901539
1,1,1-Trifluoropropan-2-yl 2-(4-pyrazol-1-ylpyrimidin-2-yl)sulfanylacetate
CID 9967383
2,2,3,3,3-Pentafluoropropyl 2-(4-pyrazol-1-ylpyrimidin-2-yl)sulfanylacetate
CID 9969263
1,1,1,3,3,3-Hexafluoropropan-2-yl 2-(4-pyrazol-1-ylpyrimidin-2-yl)sulfanylacetate
CID 10110657
2,2,3,3,4,4,4-Heptafluorobutyl 2-(4-pyrazol-1-ylpyrimidin-2-yl)sulfanylacetate
CID 10136772
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

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,4-heptafluorobutyl 2-[methyl-(4-pyrazol-1-ylpyrimidin-2-yl)amino]acetate?
The IUPAC name of 2,2,3,3,4,4,4-heptafluorobutyl 2-[methyl-(4-pyrazol-1-ylpyrimidin-2-yl)amino]acetate (CID 23545982) is 2,2,3,3,4,4,4-heptafluorobutyl 2-[methyl-(4-pyrazol-1-ylpyrimidin-2-yl)amino]acetate.
What is the SMILES notation for 2,2,3,3,4,4,4-heptafluorobutyl 2-[methyl-(4-pyrazol-1-ylpyrimidin-2-yl)amino]acetate?
The canonical SMILES for 2,2,3,3,4,4,4-heptafluorobutyl 2-[methyl-(4-pyrazol-1-ylpyrimidin-2-yl)amino]acetate is CN(CC(=O)OCC(F)(F)C(F)(F)C(F)(F)F)c1nccc(-n2cccn2)n1.
What is the InChIKey of 2,2,3,3,4,4,4-heptafluorobutyl 2-[methyl-(4-pyrazol-1-ylpyrimidin-2-yl)amino]acetate?
The InChIKey is CXWWPSRLGUNPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F7N5O2/c1-25(11-22-5-3-9(24-11)26-6-2-4-23-26)7-10(27)28-8-12(15,16)13(17,18)14(19,20)21/h2-6H,7-8H2,1H3.
What are the key properties of 2,2,3,3,4,4,4-heptafluorobutyl 2-[methyl-(4-pyrazol-1-ylpyrimidin-2-yl)amino]acetate?
2,2,3,3,4,4,4-heptafluorobutyl 2-[methyl-(4-pyrazol-1-ylpyrimidin-2-yl)amino]acetate has a molecular weight of 415.27 g/mol, XLogP of 2.47, 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-[methyl-(4-pyrazol-1-ylpyrimidin-2-yl)amino]acetate is sourced from PubChem (CID 23545982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).