[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate

C21H23FN4O3 — CID 8782983

IUPAC[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
SMILESCc1cc2nc(C)c(CCC(=O)OCC(=O)NCc3ccc(F)cc3)c(C)n2n1
InChIInChI=1S/C21H23FN4O3/c1-13-10-19-24-14(2)18(15(3)26(19)25-13)8-9-21(28)29-12-20(27)23-11-16-4-6-17(22)7-5-16/h4-7,10H,8-9,11-12H2,1-3H3,(H,23,27)
InChIKeyVTNGUPIVQSRZRI-UHFFFAOYSA-N
MW398.44 g/mol
LogP2.59
Rot. Bonds7

About [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate (PubChem CID 8782983) has the molecular formula C21H23FN4O3 and a molecular weight of 398.44 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate.

Molecular Properties

Compound Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
PubChem CID8782983
Molecular FormulaC21H23FN4O3
Molecular Weight398.44 g/mol
Exact Mass398.18
IUPAC Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
SMILESCc1cc2nc(C)c(CCC(=O)OCC(=O)NCc3ccc(F)cc3)c(C)n2n1
InChIInChI=1S/C21H23FN4O3/c1-13-10-19-24-14(2)18(15(3)26(19)25-13)8-9-21(28)29-12-20(27)23-11-16-4-6-17(22)7-5-16/h4-7,10H,8-9,11-12H2,1-3H3,(H,23,27)
InChIKeyVTNGUPIVQSRZRI-UHFFFAOYSA-N
XLogP2.59
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3,4-Dimethylanilino)-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 4782538
Ethyl 1-[3-(5,7-dimethyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl)propanoyl]piperidine-2-carboxylate
CID 5309110
Ethyl 1-{3-[3-(4-fluorophenyl)-2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanoyl}piperidine-4-carboxylate
CID 9550746
Ethyl 1-(3-{5,7-dimethyl-2-phenylpyrazolo[1,5-A]pyrimidin-6-YL}propanoyl)piperidine-4-carboxylate
CID 9550751
N-(2,2-dimethoxyethyl)-3-[3-(4-fluorophenyl)-2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanamide
CID 9551318
3-[2-(3-fluorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-(2-phenylethyl)propanamide
CID 16008453
Methyl 3-methyl-2-(3-{3,4,6-trimethyl-1-phenyl-1H-pyrazolo[3,4-B]pyridin-5-YL}propanamido)butanoate
CID 16012516
3-[3-(4-fluorophenyl)-2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-(3-methoxypropyl)propanamide
CID 16188006
N-(3-Methoxypropyl)-3-{3,4,6-trimethyl-1-phenyl-1H-pyrazolo[3,4-B]pyridin-5-YL}propanamide
CID 23602950
ethyl N-[3-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]phenylalaninate
CID 3235921
2,5,7-Trimethyl-6-(3-morpholin-4-yl-3-oxopropyl)-3-phenylpyrazolo[1,5-a]pyrimidine
CID 3245227
Ethyl 3-phenyl-2-(3-{2,5,7-trimethyl-[1,2,4]triazolo[1,5-A]pyrimidin-6-YL}propanamido)propanoate
CID 9550069

Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate?
The IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate (CID 8782983) is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate.
What is the SMILES notation for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate?
The canonical SMILES for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate is Cc1cc2nc(C)c(CCC(=O)OCC(=O)NCc3ccc(F)cc3)c(C)n2n1.
What is the InChIKey of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate?
The InChIKey is VTNGUPIVQSRZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O3/c1-13-10-19-24-14(2)18(15(3)26(19)25-13)8-9-21(28)29-12-20(27)23-11-16-4-6-17(22)7-5-16/h4-7,10H,8-9,11-12H2,1-3H3,(H,23,27).
What are the key properties of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate?
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate has a molecular weight of 398.44 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate is sourced from PubChem (CID 8782983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).