[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate

C23H17ClFN3O5 — CID 55485517

IUPAC[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
SMILESCOc1ccc(Cl)cc1NC(=O)COC(=O)c1cc(-c2ccc(F)cc2)nc2onc(C)c12
InChIInChI=1S/C23H17ClFN3O5/c1-12-21-16(10-17(27-22(21)33-28-12)13-3-6-15(25)7-4-13)23(30)32-11-20(29)26-18-9-14(24)5-8-19(18)31-2/h3-10H,11H2,1-2H3,(H,26,29)
InChIKeyPVUYRDVJUVRSEF-UHFFFAOYSA-N
MW469.86 g/mol
LogP4.79
Rot. Bonds6

About [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate

[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 55485517) has the molecular formula C23H17ClFN3O5 and a molecular weight of 469.86 g/mol. Its IUPAC name is [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Name[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
PubChem CID55485517
Molecular FormulaC23H17ClFN3O5
Molecular Weight469.86 g/mol
Exact Mass469.08
IUPAC Name[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
SMILESCOc1ccc(Cl)cc1NC(=O)COC(=O)c1cc(-c2ccc(F)cc2)nc2onc(C)c12
InChIInChI=1S/C23H17ClFN3O5/c1-12-21-16(10-17(27-22(21)33-28-12)13-3-6-15(25)7-4-13)23(30)32-11-20(29)26-18-9-14(24)5-8-19(18)31-2/h3-10H,11H2,1-2H3,(H,26,29)
InChIKeyPVUYRDVJUVRSEF-UHFFFAOYSA-N
XLogP4.79
TPSA103.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.86
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(3-chloroanilino)-2-oxoethyl] 6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46682034
[2-(4-methylanilino)-2-oxoethyl] 6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 55485173
[2-(3,5-dimethylanilino)-2-oxoethyl] 6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 55484200
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46682154
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 55485172
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46682115
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-chloro-5-fluorobenzoate
CID 71823508
(2-oxo-2-propan-2-yloxyethyl) 6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 35733259
methyl 6-(4-chlorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 9120689
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46681787
N-(4-chlorophenyl)-6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 44821854
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 8610264

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
The IUPAC name of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate (CID 55485517) is [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate.
What is the SMILES notation for [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
The canonical SMILES for [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate is COc1ccc(Cl)cc1NC(=O)COC(=O)c1cc(-c2ccc(F)cc2)nc2onc(C)c12.
What is the InChIKey of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
The InChIKey is PVUYRDVJUVRSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClFN3O5/c1-12-21-16(10-17(27-22(21)33-28-12)13-3-6-15(25)7-4-13)23(30)32-11-20(29)26-18-9-14(24)5-8-19(18)31-2/h3-10H,11H2,1-2H3,(H,26,29).
What are the key properties of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 469.86 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 55485517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).