[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate

C17H20F3N5O4 — CID 9064397

IUPAC[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
SMILESCc1cc2nc(C)c(CCC(=O)OCC(=O)NC(=O)NCC(F)(F)F)c(C)n2n1
InChIInChI=1S/C17H20F3N5O4/c1-9-6-13-22-10(2)12(11(3)25(13)24-9)4-5-15(27)29-7-14(26)23-16(28)21-8-17(18,19)20/h6H,4-5,7-8H2,1-3H3,(H2,21,23,26,28)
InChIKeyKSLHVXQRXMSJQS-UHFFFAOYSA-N
MW415.37 g/mol
LogP1.52
Rot. Bonds6

About [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate

[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate (PubChem CID 9064397) has the molecular formula C17H20F3N5O4 and a molecular weight of 415.37 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
PubChem CID9064397
Molecular FormulaC17H20F3N5O4
Molecular Weight415.37 g/mol
Exact Mass415.15
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
SMILESCc1cc2nc(C)c(CCC(=O)OCC(=O)NC(=O)NCC(F)(F)F)c(C)n2n1
InChIInChI=1S/C17H20F3N5O4/c1-9-6-13-22-10(2)12(11(3)25(13)24-9)4-5-15(27)29-7-14(26)23-16(28)21-8-17(18,19)20/h6H,4-5,7-8H2,1-3H3,(H2,21,23,26,28)
InChIKeyKSLHVXQRXMSJQS-UHFFFAOYSA-N
XLogP1.52
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.37
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[(4-Fluorophenyl)methylamino]-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 7734618
[2-[(2-Fluorophenyl)methylamino]-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 8211227
[2-[2-(2-Fluorophenyl)ethylamino]-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 8407574
[2-[(2-Fluorophenyl)methylamino]-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 8407582
[2-(3,4-Difluoroanilino)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 8782948
[2-(2,4-Difluoroanilino)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 8782950
[2-(2,6-Difluoroanilino)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 8782955
[2-(2-Fluoroanilino)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 8782974
[2-[2-(4-Fluorophenyl)ethylamino]-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 8782982
[2-[(4-Fluorophenyl)methylamino]-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 8782983
[2-(3-Fluoroanilino)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 8783004
[2-(3-Fluoro-4-methylanilino)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 8783010

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate (CID 9064397) is [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate is Cc1cc2nc(C)c(CCC(=O)OCC(=O)NC(=O)NCC(F)(F)F)c(C)n2n1.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate?
The InChIKey is KSLHVXQRXMSJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N5O4/c1-9-6-13-22-10(2)12(11(3)25(13)24-9)4-5-15(27)29-7-14(26)23-16(28)21-8-17(18,19)20/h6H,4-5,7-8H2,1-3H3,(H2,21,23,26,28).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate?
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate has a molecular weight of 415.37 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate is sourced from PubChem (CID 9064397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).