[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate

C20H21FN4O3 — CID 18158188

IUPAC[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCC(C)n1ncc2cc(C(=O)OCC(=O)N(C)Cc3ccc(F)cc3)cnc21
InChIInChI=1S/C20H21FN4O3/c1-13(2)25-19-15(10-23-25)8-16(9-22-19)20(27)28-12-18(26)24(3)11-14-4-6-17(21)7-5-14/h4-10,13H,11-12H2,1-3H3
InChIKeyBIEAHDHTXDRARD-UHFFFAOYSA-N
MW384.41 g/mol
LogP2.97
Rot. Bonds6

About [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate

[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 18158188) has the molecular formula C20H21FN4O3 and a molecular weight of 384.41 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Name[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID18158188
Molecular FormulaC20H21FN4O3
Molecular Weight384.41 g/mol
Exact Mass384.16
IUPAC Name[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCC(C)n1ncc2cc(C(=O)OCC(=O)N(C)Cc3ccc(F)cc3)cnc21
InChIInChI=1S/C20H21FN4O3/c1-13(2)25-19-15(10-23-25)8-16(9-22-19)20(27)28-12-18(26)24(3)11-14-4-6-17(21)7-5-14/h4-10,13H,11-12H2,1-3H3
InChIKeyBIEAHDHTXDRARD-UHFFFAOYSA-N
XLogP2.97
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-methoxyphenyl)methyl]-N-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 24641346
[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 24585350
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 55490555
N'-(4-fluorobenzoyl)-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbohydrazide
CID 46523701
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 55490408
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3,5-dimethoxy-4-methylbenzoate
CID 55325913
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 43055211
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 55490841
N-[(4-fluorophenyl)methyl]-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-amine
CID 28683271
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(pyrazol-1-ylmethyl)benzoate
CID 18158295
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 18080610
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-benzoylbenzoate
CID 7203975

Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate (CID 18158188) is [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate is CC(C)n1ncc2cc(C(=O)OCC(=O)N(C)Cc3ccc(F)cc3)cnc21.
What is the InChIKey of [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is BIEAHDHTXDRARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O3/c1-13(2)25-19-15(10-23-25)8-16(9-22-19)20(27)28-12-18(26)24(3)11-14-4-6-17(21)7-5-14/h4-10,13H,11-12H2,1-3H3.
What are the key properties of [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate?
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 384.41 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 18158188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).