[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate

C25H21F2N3O5 — CID 55508427

IUPAC[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
SMILESCc1ccc(-c2cc(C(=O)OC(C)C(=O)Nc3ccccc3OC(F)F)c3c(C)noc3n2)cc1
InChIInChI=1S/C25H21F2N3O5/c1-13-8-10-16(11-9-13)19-12-17(21-14(2)30-35-23(21)29-19)24(32)33-15(3)22(31)28-18-6-4-5-7-20(18)34-25(26)27/h4-12,15,25H,1-3H3,(H,28,31)
InChIKeyWCPBAFWSDHBRIQ-UHFFFAOYSA-N
MW481.46 g/mol
LogP5.29
Rot. Bonds7

About [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate

[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 55508427) has the molecular formula C25H21F2N3O5 and a molecular weight of 481.46 g/mol. Its IUPAC name is [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Name[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
PubChem CID55508427
Molecular FormulaC25H21F2N3O5
Molecular Weight481.46 g/mol
Exact Mass481.14
IUPAC Name[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
SMILESCc1ccc(-c2cc(C(=O)OC(C)C(=O)Nc3ccccc3OC(F)F)c3c(C)noc3n2)cc1
InChIInChI=1S/C25H21F2N3O5/c1-13-8-10-16(11-9-13)19-12-17(21-14(2)30-35-23(21)29-19)24(32)33-15(3)22(31)28-18-6-4-5-7-20(18)34-25(26)27/h4-12,15,25H,1-3H3,(H,28,31)
InChIKeyWCPBAFWSDHBRIQ-UHFFFAOYSA-N
XLogP5.29
TPSA103.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.46
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46682224
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 55484636
[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
CID 55420787
[1-(4-nitroanilino)-1-oxopropan-2-yl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46682163
[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-methyl-6-thiophen-2-ylpyridine-3-carboxylate
CID 55463388
[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 55541423
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 6-(2,5-dimethylthiophen-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 55484807
[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-(4-methylphenoxy)propanoate
CID 46622069
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate
CID 2691678
N-(2-acetylphenyl)-3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 24604979
[(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate
CID 11938895
[(2R)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11938894

Frequently Asked Questions

What is the IUPAC name of [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
The IUPAC name of [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate (CID 55508427) is [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate.
What is the SMILES notation for [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
The canonical SMILES for [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate is Cc1ccc(-c2cc(C(=O)OC(C)C(=O)Nc3ccccc3OC(F)F)c3c(C)noc3n2)cc1.
What is the InChIKey of [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
The InChIKey is WCPBAFWSDHBRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N3O5/c1-13-8-10-16(11-9-13)19-12-17(21-14(2)30-35-23(21)29-19)24(32)33-15(3)22(31)28-18-6-4-5-7-20(18)34-25(26)27/h4-12,15,25H,1-3H3,(H,28,31).
What are the key properties of [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 481.46 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 55508427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).