2,2,2-trifluoroethyl 2-[(5-carbamoyl-6-methoxy-3-pyridinyl)amino]-2-oxoacetate

C11H10F3N3O5 — CID 164752222

IUPAC2,2,2-trifluoroethyl 2-[(5-carbamoyl-6-methoxy-3-pyridinyl)amino]-2-oxoacetate
SMILESCOc1ncc(NC(=O)C(=O)OCC(F)(F)F)cc1C(N)=O
InChIInChI=1S/C11H10F3N3O5/c1-21-9-6(7(15)18)2-5(3-16-9)17-8(19)10(20)22-4-11(12,13)14/h2-3H,4H2,1H3,(H2,15,18)(H,17,19)
InChIKeyLMOXSBVYDALFOV-UHFFFAOYSA-N
MW321.21 g/mol
LogP0.23
Rot. Bonds4

About 2,2,2-trifluoroethyl 2-[(5-carbamoyl-6-methoxy-3-pyridinyl)amino]-2-oxoacetate

2,2,2-trifluoroethyl 2-[(5-carbamoyl-6-methoxy-3-pyridinyl)amino]-2-oxoacetate (PubChem CID 164752222) has the molecular formula C11H10F3N3O5 and a molecular weight of 321.21 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-[(5-carbamoyl-6-methoxy-3-pyridinyl)amino]-2-oxoacetate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-[(5-carbamoyl-6-methoxy-3-pyridinyl)amino]-2-oxoacetate
PubChem CID164752222
Molecular FormulaC11H10F3N3O5
Molecular Weight321.21 g/mol
Exact Mass321.06
IUPAC Name2,2,2-trifluoroethyl 2-[(5-carbamoyl-6-methoxy-3-pyridinyl)amino]-2-oxoacetate
SMILESCOc1ncc(NC(=O)C(=O)OCC(F)(F)F)cc1C(N)=O
InChIInChI=1S/C11H10F3N3O5/c1-21-9-6(7(15)18)2-5(3-16-9)17-8(19)10(20)22-4-11(12,13)14/h2-3H,4H2,1H3,(H2,15,18)(H,17,19)
InChIKeyLMOXSBVYDALFOV-UHFFFAOYSA-N
XLogP0.23
TPSA120.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.21
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-[(5-carbamoyl-6-methyl-3-pyridinyl)amino]-2-oxoacetic acid;2,2,2-trifluoroethyl 2-[(5-carbamoyl-6-methyl-3-pyridinyl)amino]-2-oxoacetate
CID 165060352
2,2,2-trifluoroethyl 2-[(6-bromo-5-methyl-3-pyridinyl)amino]-2-oxoacetate
CID 164752651
5-[(2-amino-3-methylpentanoyl)amino]-2-methoxypyridine-3-carboxamide
CID 119897985
5-[(2-chloro-4,5-difluorobenzoyl)amino]-2-methoxypyridine-3-carboxamide
CID 167829005
5-[(5-fluoro-2-methoxybenzoyl)amino]-2-methoxypyridine-3-carboxamide
CID 154743816
(3S,4S)-1-[(5-carbamoyl-6-methoxy-3-pyridinyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122086890
2-methoxy-5-[[4-(trifluoromethyl)cyclohexyl]amino]pyridine-3-carboxamide
CID 75509414
5-[[2-[(2S)-2-cyclopentylpiperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide;molecular hydrogen
CID 167598546
N-(5-carbamoyl-6-methoxy-3-pyridinyl)-N'-(1-cyclopropyl-2-methoxyethyl)-N'-[[5-(trifluoromethyl)-2-pyridinyl]methyl]oxamide
CID 169111344
5-[[2-[(2R,5R)-2-cyclopentyl-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide
CID 164753557
2-methoxy-5-methylpyridine-3-carboxamide
CID 123709075
2-methoxy-5-[[(2S)-pyrrolidine-2-carbonyl]amino]pyridine-3-carboxamide
CID 119897971

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-[(5-carbamoyl-6-methoxy-3-pyridinyl)amino]-2-oxoacetate?
The IUPAC name of 2,2,2-trifluoroethyl 2-[(5-carbamoyl-6-methoxy-3-pyridinyl)amino]-2-oxoacetate (CID 164752222) is 2,2,2-trifluoroethyl 2-[(5-carbamoyl-6-methoxy-3-pyridinyl)amino]-2-oxoacetate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-[(5-carbamoyl-6-methoxy-3-pyridinyl)amino]-2-oxoacetate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-[(5-carbamoyl-6-methoxy-3-pyridinyl)amino]-2-oxoacetate is COc1ncc(NC(=O)C(=O)OCC(F)(F)F)cc1C(N)=O.
What is the InChIKey of 2,2,2-trifluoroethyl 2-[(5-carbamoyl-6-methoxy-3-pyridinyl)amino]-2-oxoacetate?
The InChIKey is LMOXSBVYDALFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3O5/c1-21-9-6(7(15)18)2-5(3-16-9)17-8(19)10(20)22-4-11(12,13)14/h2-3H,4H2,1H3,(H2,15,18)(H,17,19).
What are the key properties of 2,2,2-trifluoroethyl 2-[(5-carbamoyl-6-methoxy-3-pyridinyl)amino]-2-oxoacetate?
2,2,2-trifluoroethyl 2-[(5-carbamoyl-6-methoxy-3-pyridinyl)amino]-2-oxoacetate has a molecular weight of 321.21 g/mol, XLogP of 0.23, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-[(5-carbamoyl-6-methoxy-3-pyridinyl)amino]-2-oxoacetate is sourced from PubChem (CID 164752222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).