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

C20H19F3N6O8 — CID 165060352

IUPAC2-[(5-carbamoyl-6-methyl-3-pyridinyl)amino]-2-oxoacetic acid;2,2,2-trifluoroethyl 2-[(5-carbamoyl-6-methyl-3-pyridinyl)amino]-2-oxoacetate
SMILESCc1ncc(NC(=O)C(=O)O)cc1C(N)=O.Cc1ncc(NC(=O)C(=O)OCC(F)(F)F)cc1C(N)=O
InChIInChI=1S/C11H10F3N3O4.C9H9N3O4/c1-5-7(8(15)18)2-6(3-16-5)17-9(19)10(20)21-4-11(12,13)14;1-4-6(7(10)13)2-5(3-11-4)12-8(14)9(15)16/h2-3H,4H2,1H3,(H2,15,18)(H,17,19);2-3H,1H3,(H2,10,13)(H,12,14)(H,15,16)
InChIKeyRCDQJNLTIVQMQL-UHFFFAOYSA-N
MW528.40 g/mol
LogP0.04
Rot. Bonds5

About 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

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 (PubChem CID 165060352) has the molecular formula C20H19F3N6O8 and a molecular weight of 528.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(5-carbamoyl-6-methyl-3-pyridinyl)amino]-2-oxoacetic acid;2,2,2-trifluoroethyl 2-[(5-carbamoyl-6-methyl-3-pyridinyl)amino]-2-oxoacetate
PubChem CID165060352
Molecular FormulaC20H19F3N6O8
Molecular Weight528.40 g/mol
Exact Mass528.12
IUPAC Name2-[(5-carbamoyl-6-methyl-3-pyridinyl)amino]-2-oxoacetic acid;2,2,2-trifluoroethyl 2-[(5-carbamoyl-6-methyl-3-pyridinyl)amino]-2-oxoacetate
SMILESCc1ncc(NC(=O)C(=O)O)cc1C(N)=O.Cc1ncc(NC(=O)C(=O)OCC(F)(F)F)cc1C(N)=O
InChIInChI=1S/C11H10F3N3O4.C9H9N3O4/c1-5-7(8(15)18)2-6(3-16-5)17-9(19)10(20)21-4-11(12,13)14;1-4-6(7(10)13)2-5(3-11-4)12-8(14)9(15)16/h2-3H,4H2,1H3,(H2,15,18)(H,17,19);2-3H,1H3,(H2,10,13)(H,12,14)(H,15,16)
InChIKeyRCDQJNLTIVQMQL-UHFFFAOYSA-N
XLogP0.04
TPSA233.76 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.40
LogP ≤ 50.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ncc(NC(=O)C(=O)O)cc1C(N)=O.Cc1ncc(NC(=O)C(=O)OCC(F)(F)F)cc1C(N)=O.
What is the InChIKey of 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?
The InChIKey is RCDQJNLTIVQMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3O4.C9H9N3O4/c1-5-7(8(15)18)2-6(3-16-5)17-9(19)10(20)21-4-11(12,13)14;1-4-6(7(10)13)2-5(3-11-4)12-8(14)9(15)16/h2-3H,4H2,1H3,(H2,15,18)(H,17,19);2-3H,1H3,(H2,10,13)(H,12,14)(H,15,16).
What are the key properties of 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?
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 has a molecular weight of 528.40 g/mol, XLogP of 0.04, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165060352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).