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

C22H25FN4O3 — CID 8782982

IUPAC[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
SMILESCc1cc2nc(C)c(CCC(=O)OCC(=O)NCCc3ccc(F)cc3)c(C)n2n1
InChIInChI=1S/C22H25FN4O3/c1-14-12-20-25-15(2)19(16(3)27(20)26-14)8-9-22(29)30-13-21(28)24-11-10-17-4-6-18(23)7-5-17/h4-7,12H,8-11,13H2,1-3H3,(H,24,28)
InChIKeyIILKOXMVVFQJEQ-UHFFFAOYSA-N
MW412.47 g/mol
LogP2.63
Rot. Bonds8

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

[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate (PubChem CID 8782982) has the molecular formula C22H25FN4O3 and a molecular weight of 412.47 g/mol. Its IUPAC name is [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate.

Molecular Properties

Compound Name[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
PubChem CID8782982
Molecular FormulaC22H25FN4O3
Molecular Weight412.47 g/mol
Exact Mass412.19
IUPAC Name[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
SMILESCc1cc2nc(C)c(CCC(=O)OCC(=O)NCCc3ccc(F)cc3)c(C)n2n1
InChIInChI=1S/C22H25FN4O3/c1-14-12-20-25-15(2)19(16(3)27(20)26-14)8-9-22(29)30-13-21(28)24-11-10-17-4-6-18(23)7-5-17/h4-7,12H,8-11,13H2,1-3H3,(H,24,28)
InChIKeyIILKOXMVVFQJEQ-UHFFFAOYSA-N
XLogP2.63
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 52.63
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-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate?
The IUPAC name of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate (CID 8782982) is [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate.
What is the SMILES notation for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate?
The canonical SMILES for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate is Cc1cc2nc(C)c(CCC(=O)OCC(=O)NCCc3ccc(F)cc3)c(C)n2n1.
What is the InChIKey of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate?
The InChIKey is IILKOXMVVFQJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O3/c1-14-12-20-25-15(2)19(16(3)27(20)26-14)8-9-22(29)30-13-21(28)24-11-10-17-4-6-18(23)7-5-17/h4-7,12H,8-11,13H2,1-3H3,(H,24,28).
What are the key properties of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate?
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate has a molecular weight of 412.47 g/mol, XLogP of 2.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate is sourced from PubChem (CID 8782982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).