[2-(3-fluoroanilino)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate

C20H21FN4O3 — CID 8783004

IUPAC[2-(3-fluoroanilino)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
SMILESCc1cc2nc(C)c(CCC(=O)OCC(=O)Nc3cccc(F)c3)c(C)n2n1
InChIInChI=1S/C20H21FN4O3/c1-12-9-18-22-13(2)17(14(3)25(18)24-12)7-8-20(27)28-11-19(26)23-16-6-4-5-15(21)10-16/h4-6,9-10H,7-8,11H2,1-3H3,(H,23,26)
InChIKeyONPKFJJOQYKTAZ-UHFFFAOYSA-N
MW384.41 g/mol
LogP2.91
Rot. Bonds6

About [2-(3-fluoroanilino)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate

[2-(3-fluoroanilino)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate (PubChem CID 8783004) has the molecular formula C20H21FN4O3 and a molecular weight of 384.41 g/mol. Its IUPAC name is [2-(3-fluoroanilino)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate.

Molecular Properties

Compound Name[2-(3-fluoroanilino)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
PubChem CID8783004
Molecular FormulaC20H21FN4O3
Molecular Weight384.41 g/mol
Exact Mass384.16
IUPAC Name[2-(3-fluoroanilino)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
SMILESCc1cc2nc(C)c(CCC(=O)OCC(=O)Nc3cccc(F)c3)c(C)n2n1
InChIInChI=1S/C20H21FN4O3/c1-12-9-18-22-13(2)17(14(3)25(18)24-12)7-8-20(27)28-11-19(26)23-16-6-4-5-15(21)10-16/h4-6,9-10H,7-8,11H2,1-3H3,(H,23,26)
InChIKeyONPKFJJOQYKTAZ-UHFFFAOYSA-N
XLogP2.91
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3-chloroanilino)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 8782929
[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 29247094
[2-(3-chloroanilino)-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 7734491
[2-(furan-2-ylmethylamino)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 33446336
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 8782908
[2-(ethylcarbamoylamino)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 8783019
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 33447585
[2-(benzylcarbamoylamino)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 33447745
[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 33447552
[2-(3-fluoroanilino)-2-oxoethyl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate
CID 27556993
3-[2-(3-fluorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-(4-methylphenyl)propanamide
CID 20863138
N-(3-fluorophenyl)-3-(4,6,11,13-tetramethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)propanamide
CID 23603004

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate?
The IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate (CID 8783004) is [2-(3-fluoroanilino)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate.
What is the SMILES notation for [2-(3-fluoroanilino)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate?
The canonical SMILES for [2-(3-fluoroanilino)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate is Cc1cc2nc(C)c(CCC(=O)OCC(=O)Nc3cccc(F)c3)c(C)n2n1.
What is the InChIKey of [2-(3-fluoroanilino)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate?
The InChIKey is ONPKFJJOQYKTAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O3/c1-12-9-18-22-13(2)17(14(3)25(18)24-12)7-8-20(27)28-11-19(26)23-16-6-4-5-15(21)10-16/h4-6,9-10H,7-8,11H2,1-3H3,(H,23,26).
What are the key properties of [2-(3-fluoroanilino)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate?
[2-(3-fluoroanilino)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate has a molecular weight of 384.41 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoroanilino)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate is sourced from PubChem (CID 8783004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).