[(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate

C20H21FN4O3 — CID 51868609

IUPAC[(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate
SMILESCc1nn(C)c2ncc(C(=O)O[C@@H](C)C(=O)N(C)Cc3cccc(F)c3)cc12
InChIInChI=1S/C20H21FN4O3/c1-12-17-9-15(10-22-18(17)25(4)23-12)20(27)28-13(2)19(26)24(3)11-14-6-5-7-16(21)8-14/h5-10,13H,11H2,1-4H3/t13-/m0/s1
InChIKeySUGSOAWDZIHPLO-ZDUSSCGKSA-N
MW384.41 g/mol
LogP2.62
Rot. Bonds5

About [(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate

[(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate (PubChem CID 51868609) has the molecular formula C20H21FN4O3 and a molecular weight of 384.41 g/mol. Its IUPAC name is [(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate
PubChem CID51868609
Molecular FormulaC20H21FN4O3
Molecular Weight384.41 g/mol
Exact Mass384.16
IUPAC Name[(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate
SMILESCc1nn(C)c2ncc(C(=O)O[C@@H](C)C(=O)N(C)Cc3cccc(F)c3)cc12
InChIInChI=1S/C20H21FN4O3/c1-12-17-9-15(10-22-18(17)25(4)23-12)20(27)28-13(2)19(26)24(3)11-14-6-5-7-16(21)8-14/h5-10,13H,11H2,1-4H3/t13-/m0/s1
InChIKeySUGSOAWDZIHPLO-ZDUSSCGKSA-N
XLogP2.62
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate
CID 51868607
3-oxobutan-2-yl 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate
CID 43051380
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate
CID 46814706
[(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-amino-4-ethylbenzoate
CID 95788331
[(2R)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 1-pyridin-3-ylpyrazole-4-carboxylate
CID 99799842
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 46813893
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 43028441
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate
CID 55374009
2-ethoxy-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 86985470
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 4-chloro-3-(dimethylsulfamoyl)benzoate
CID 55373351
[(2R)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 8517600
[(2R)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 8521999

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate?
The IUPAC name of [(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate (CID 51868609) is [(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate.
What is the SMILES notation for [(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate?
The canonical SMILES for [(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate is Cc1nn(C)c2ncc(C(=O)O[C@@H](C)C(=O)N(C)Cc3cccc(F)c3)cc12.
What is the InChIKey of [(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate?
The InChIKey is SUGSOAWDZIHPLO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H21FN4O3/c1-12-17-9-15(10-22-18(17)25(4)23-12)20(27)28-13(2)19(26)24(3)11-14-6-5-7-16(21)8-14/h5-10,13H,11H2,1-4H3/t13-/m0/s1.
What are the key properties of [(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate?
[(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate has a molecular weight of 384.41 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 51868609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).