4-[[1-ethyl-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrazolo[3,4-b]pyridin-4-yl]amino]oxan-2-one

C21H19FN6O3 — CID 67535863

IUPAC4-[[1-ethyl-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrazolo[3,4-b]pyridin-4-yl]amino]oxan-2-one
SMILESCCn1ncc2c(NC3CCOC(=O)C3)c(-c3nc(-c4ccc(F)cc4)no3)cnc21
InChIInChI=1S/C21H19FN6O3/c1-2-28-20-15(11-24-28)18(25-14-7-8-30-17(29)9-14)16(10-23-20)21-26-19(27-31-21)12-3-5-13(22)6-4-12/h3-6,10-11,14H,2,7-9H2,1H3,(H,23,25)
InChIKeyINBHWAVDSYZIGT-UHFFFAOYSA-N
MW422.42 g/mol
LogP3.42
Rot. Bonds5

About 4-[[1-ethyl-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrazolo[3,4-b]pyridin-4-yl]amino]oxan-2-one

4-[[1-ethyl-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrazolo[3,4-b]pyridin-4-yl]amino]oxan-2-one (PubChem CID 67535863) has the molecular formula C21H19FN6O3 and a molecular weight of 422.42 g/mol. Its IUPAC name is 4-[[1-ethyl-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrazolo[3,4-b]pyridin-4-yl]amino]oxan-2-one.

Molecular Properties

Compound Name4-[[1-ethyl-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrazolo[3,4-b]pyridin-4-yl]amino]oxan-2-one
PubChem CID67535863
Molecular FormulaC21H19FN6O3
Molecular Weight422.42 g/mol
Exact Mass422.15
IUPAC Name4-[[1-ethyl-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrazolo[3,4-b]pyridin-4-yl]amino]oxan-2-one
SMILESCCn1ncc2c(NC3CCOC(=O)C3)c(-c3nc(-c4ccc(F)cc4)no3)cnc21
InChIInChI=1S/C21H19FN6O3/c1-2-28-20-15(11-24-28)18(25-14-7-8-30-17(29)9-14)16(10-23-20)21-26-19(27-31-21)12-3-5-13(22)6-4-12/h3-6,10-11,14H,2,7-9H2,1H3,(H,23,25)
InChIKeyINBHWAVDSYZIGT-UHFFFAOYSA-N
XLogP3.42
TPSA107.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.42
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[[1-ethyl-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrazolo[3,4-b]pyridin-4-yl]amino]oxan-2-one with MolForge

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Related Compounds

1-ethyl-N-(phenylmethyl)-4-(tetrahydro-2H-pyran-4-ylamino)-1H-pyrazolo(3,4-b)pyridine-5-carboxamide
CID 9821178
1-Ethyl-5-[3-(2-Oxo-2-Pyrrolidin-1-Ylethyl)-1,2,4-Oxadiazol-5-Yl]-N-(Tetrahydro-2h-Pyran-4-Yl)-1h-Pyrazolo[3,4-B]pyridin-4-Amine
CID 10455087
ethyl 4-(cyclopentylamino)-1-ethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
CID 9972167
ethyl 1-(2-chloro-2-phenylethyl)-4-(propylamino)-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
CID 9977467
ethyl 1-(2-chloro-2-phenylethyl)-4-(cyclopropylamino)-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
CID 10022943
Ethyl 4-amino-1-benzyl-6-methylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 10086715
ethyl 4-(benzylamino)-1-(2-chloro-2-phenylethyl)-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
CID 10094488
Ethyl 1-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxylate
CID 10267029
ethyl 1-(2-chloro-2-phenylethyl)-4-(phenethylamino)-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
CID 10275609
Ethyl 1-ethyl-4-(tetrahydro-2H-pyran-4-ylamino)-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
CID 10336025
Benzyl 4-amino-6-methyl-1-pentylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 10428093
ethyl 4-cyclohexylamino-1-ethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
CID 10448469

Frequently Asked Questions

What is the IUPAC name of 4-[[1-ethyl-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrazolo[3,4-b]pyridin-4-yl]amino]oxan-2-one?
The IUPAC name of 4-[[1-ethyl-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrazolo[3,4-b]pyridin-4-yl]amino]oxan-2-one (CID 67535863) is 4-[[1-ethyl-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrazolo[3,4-b]pyridin-4-yl]amino]oxan-2-one.
What is the SMILES notation for 4-[[1-ethyl-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrazolo[3,4-b]pyridin-4-yl]amino]oxan-2-one?
The canonical SMILES for 4-[[1-ethyl-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrazolo[3,4-b]pyridin-4-yl]amino]oxan-2-one is CCn1ncc2c(NC3CCOC(=O)C3)c(-c3nc(-c4ccc(F)cc4)no3)cnc21.
What is the InChIKey of 4-[[1-ethyl-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrazolo[3,4-b]pyridin-4-yl]amino]oxan-2-one?
The InChIKey is INBHWAVDSYZIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6O3/c1-2-28-20-15(11-24-28)18(25-14-7-8-30-17(29)9-14)16(10-23-20)21-26-19(27-31-21)12-3-5-13(22)6-4-12/h3-6,10-11,14H,2,7-9H2,1H3,(H,23,25).
What are the key properties of 4-[[1-ethyl-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrazolo[3,4-b]pyridin-4-yl]amino]oxan-2-one?
4-[[1-ethyl-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrazolo[3,4-b]pyridin-4-yl]amino]oxan-2-one has a molecular weight of 422.42 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-ethyl-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrazolo[3,4-b]pyridin-4-yl]amino]oxan-2-one is sourced from PubChem (CID 67535863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).