[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-methyl-6-[2-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate

C25H17F3N4O4 — CID 55485176

IUPAC[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-methyl-6-[2-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
SMILESCc1noc2nc(-c3ccccc3C(F)(F)F)cc(C(=O)OCC(=O)Nc3ccc(CC#N)cc3)c12
InChIInChI=1S/C25H17F3N4O4/c1-14-22-18(24(34)35-13-21(33)30-16-8-6-15(7-9-16)10-11-29)12-20(31-23(22)36-32-14)17-4-2-3-5-19(17)25(26,27)28/h2-9,12H,10,13H2,1H3,(H,30,33)
InChIKeyBLOFLTSDULLPEB-UHFFFAOYSA-N
MW494.43 g/mol
LogP5.08
Rot. Bonds6

About [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-methyl-6-[2-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate

[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-methyl-6-[2-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 55485176) has the molecular formula C25H17F3N4O4 and a molecular weight of 494.43 g/mol. Its IUPAC name is [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-methyl-6-[2-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Name[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-methyl-6-[2-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
PubChem CID55485176
Molecular FormulaC25H17F3N4O4
Molecular Weight494.43 g/mol
Exact Mass494.12
IUPAC Name[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-methyl-6-[2-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
SMILESCc1noc2nc(-c3ccccc3C(F)(F)F)cc(C(=O)OCC(=O)Nc3ccc(CC#N)cc3)c12
InChIInChI=1S/C25H17F3N4O4/c1-14-22-18(24(34)35-13-21(33)30-16-8-6-15(7-9-16)10-11-29)12-20(31-23(22)36-32-14)17-4-2-3-5-19(17)25(26,27)28/h2-9,12H,10,13H2,1H3,(H,30,33)
InChIKeyBLOFLTSDULLPEB-UHFFFAOYSA-N
XLogP5.08
TPSA118.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.43
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(4-methylanilino)-2-oxoethyl] 6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 55485173
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 8954822
3-methyl-N-pyridin-3-yl-6-[2-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 36716366
N-(5-acetamido-2-chlorophenyl)-3-methyl-6-[2-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 55915451
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 7604448
N-cyclopropyl-N-ethyl-3-methyl-6-[2-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 75402736
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46682154
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 7628453
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46681767
[2-(3,5-dimethylanilino)-2-oxoethyl] 6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 55484200
[2-oxo-2-(4-phenylanilino)ethyl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46681326
N-[(1R)-1-cyclopropylethyl]-3-methyl-6-[2-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 33045364

Frequently Asked Questions

What is the IUPAC name of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-methyl-6-[2-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
The IUPAC name of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-methyl-6-[2-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate (CID 55485176) is [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-methyl-6-[2-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate.
What is the SMILES notation for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-methyl-6-[2-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
The canonical SMILES for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-methyl-6-[2-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate is Cc1noc2nc(-c3ccccc3C(F)(F)F)cc(C(=O)OCC(=O)Nc3ccc(CC#N)cc3)c12.
What is the InChIKey of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-methyl-6-[2-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
The InChIKey is BLOFLTSDULLPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3N4O4/c1-14-22-18(24(34)35-13-21(33)30-16-8-6-15(7-9-16)10-11-29)12-20(31-23(22)36-32-14)17-4-2-3-5-19(17)25(26,27)28/h2-9,12H,10,13H2,1H3,(H,30,33).
What are the key properties of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-methyl-6-[2-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-methyl-6-[2-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 494.43 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-methyl-6-[2-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 55485176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).