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

C15H14F7N5O3 — CID 23545985

IUPAC2,2,3,3,4,4,4-heptafluorobutyl 2-[[4-(4-methoxypyrazol-1-yl)pyrimidin-2-yl]-methylamino]acetate
SMILESCOc1cnn(-c2ccnc(N(C)CC(=O)OCC(F)(F)C(F)(F)C(F)(F)F)n2)c1
InChIInChI=1S/C15H14F7N5O3/c1-26(7-11(28)30-8-13(16,17)14(18,19)15(20,21)22)12-23-4-3-10(25-12)27-6-9(29-2)5-24-27/h3-6H,7-8H2,1-2H3
InChIKeyQSBHHMIDEFJPQR-UHFFFAOYSA-N
MW445.30 g/mol
LogP2.48
Rot. Bonds8

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

2,2,3,3,4,4,4-heptafluorobutyl 2-[[4-(4-methoxypyrazol-1-yl)pyrimidin-2-yl]-methylamino]acetate (PubChem CID 23545985) has the molecular formula C15H14F7N5O3 and a molecular weight of 445.30 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluorobutyl 2-[[4-(4-methoxypyrazol-1-yl)pyrimidin-2-yl]-methylamino]acetate.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptafluorobutyl 2-[[4-(4-methoxypyrazol-1-yl)pyrimidin-2-yl]-methylamino]acetate
PubChem CID23545985
Molecular FormulaC15H14F7N5O3
Molecular Weight445.30 g/mol
Exact Mass445.10
IUPAC Name2,2,3,3,4,4,4-heptafluorobutyl 2-[[4-(4-methoxypyrazol-1-yl)pyrimidin-2-yl]-methylamino]acetate
SMILESCOc1cnn(-c2ccnc(N(C)CC(=O)OCC(F)(F)C(F)(F)C(F)(F)F)n2)c1
InChIInChI=1S/C15H14F7N5O3/c1-26(7-11(28)30-8-13(16,17)14(18,19)15(20,21)22)12-23-4-3-10(25-12)27-6-9(29-2)5-24-27/h3-6H,7-8H2,1-2H3
InChIKeyQSBHHMIDEFJPQR-UHFFFAOYSA-N
XLogP2.48
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.30
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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
2,2,2-Trifluoroethyl 2-[4-(4-methoxypyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate
CID 23545973
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-methoxypyrazol-1-yl)pyrimidin-2-yl]sulfanylacetate
CID 23545979
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-bromopyrazol-1-yl)pyrimidin-2-yl]-methylamino]acetate
CID 23545983
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]sulfanylacetate
CID 23545986
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-methoxypyrazol-1-yl)pyrimidin-2-yl]-methylamino]acetate?
The IUPAC name of 2,2,3,3,4,4,4-heptafluorobutyl 2-[[4-(4-methoxypyrazol-1-yl)pyrimidin-2-yl]-methylamino]acetate (CID 23545985) is 2,2,3,3,4,4,4-heptafluorobutyl 2-[[4-(4-methoxypyrazol-1-yl)pyrimidin-2-yl]-methylamino]acetate.
What is the SMILES notation for 2,2,3,3,4,4,4-heptafluorobutyl 2-[[4-(4-methoxypyrazol-1-yl)pyrimidin-2-yl]-methylamino]acetate?
The canonical SMILES for 2,2,3,3,4,4,4-heptafluorobutyl 2-[[4-(4-methoxypyrazol-1-yl)pyrimidin-2-yl]-methylamino]acetate is COc1cnn(-c2ccnc(N(C)CC(=O)OCC(F)(F)C(F)(F)C(F)(F)F)n2)c1.
What is the InChIKey of 2,2,3,3,4,4,4-heptafluorobutyl 2-[[4-(4-methoxypyrazol-1-yl)pyrimidin-2-yl]-methylamino]acetate?
The InChIKey is QSBHHMIDEFJPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F7N5O3/c1-26(7-11(28)30-8-13(16,17)14(18,19)15(20,21)22)12-23-4-3-10(25-12)27-6-9(29-2)5-24-27/h3-6H,7-8H2,1-2H3.
What are the key properties of 2,2,3,3,4,4,4-heptafluorobutyl 2-[[4-(4-methoxypyrazol-1-yl)pyrimidin-2-yl]-methylamino]acetate?
2,2,3,3,4,4,4-heptafluorobutyl 2-[[4-(4-methoxypyrazol-1-yl)pyrimidin-2-yl]-methylamino]acetate has a molecular weight of 445.30 g/mol, XLogP of 2.48, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,4-heptafluorobutyl 2-[[4-(4-methoxypyrazol-1-yl)pyrimidin-2-yl]-methylamino]acetate is sourced from PubChem (CID 23545985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).