[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate

C21H23FN4O3 — CID 37227711

IUPAC[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate
SMILESCc1cc(C(=O)OCC(=O)NCCc2ccc(F)cc2)c2cnn(C(C)C)c2n1
InChIInChI=1S/C21H23FN4O3/c1-13(2)26-20-18(11-24-26)17(10-14(3)25-20)21(28)29-12-19(27)23-9-8-15-4-6-16(22)7-5-15/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,23,27)
InChIKeyQCHPORZHQBNQCZ-UHFFFAOYSA-N
MW398.44 g/mol
LogP2.98
Rot. Bonds7

About [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate

[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate (PubChem CID 37227711) has the molecular formula C21H23FN4O3 and a molecular weight of 398.44 g/mol. Its IUPAC name is [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Name[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate
PubChem CID37227711
Molecular FormulaC21H23FN4O3
Molecular Weight398.44 g/mol
Exact Mass398.18
IUPAC Name[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate
SMILESCc1cc(C(=O)OCC(=O)NCCc2ccc(F)cc2)c2cnn(C(C)C)c2n1
InChIInChI=1S/C21H23FN4O3/c1-13(2)26-20-18(11-24-26)17(10-14(3)25-20)21(28)29-12-19(27)23-9-8-15-4-6-16(22)7-5-15/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,23,27)
InChIKeyQCHPORZHQBNQCZ-UHFFFAOYSA-N
XLogP2.98
TPSA86.11 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 ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 6-(2,5-dimethylfuran-3-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 46693104
[1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate
CID 55338575
4-[2-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]ethyl]benzoic acid
CID 120513011
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate
CID 41406113
[2-(2,5-difluoroanilino)-2-oxoethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate
CID 8906745
[2-(3-methylbutylamino)-2-oxoethyl] 6-(2,5-dimethylfuran-3-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 46693193
6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-fluorophenyl)ethyl]-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 16594865
N-[1-(4-fluorophenyl)-2-methylpropyl]-6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 42927719
[2-oxo-2-(pentan-3-ylamino)ethyl] 6-(4-methylphenyl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 46693206
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 30800165
1-[2-(4-fluorophenyl)ethyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea
CID 47040134
(1-oxo-1-phenylpropan-2-yl) 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate
CID 42928941

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate?
The IUPAC name of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate (CID 37227711) is [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate.
What is the SMILES notation for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate?
The canonical SMILES for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate is Cc1cc(C(=O)OCC(=O)NCCc2ccc(F)cc2)c2cnn(C(C)C)c2n1.
What is the InChIKey of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate?
The InChIKey is QCHPORZHQBNQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O3/c1-13(2)26-20-18(11-24-26)17(10-14(3)25-20)21(28)29-12-19(27)23-9-8-15-4-6-16(22)7-5-15/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,23,27).
What are the key properties of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate?
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate has a molecular weight of 398.44 g/mol, XLogP of 2.98, 7 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] 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 37227711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).