4-[[4-fluoro-5-[(2-methoxy-2-oxoacetyl)amino]-2-pyridinyl]oxy]-1-methylcyclohexane-1-carboxylic acid

C16H19FN2O6 — CID 67087605

IUPAC4-[[4-fluoro-5-[(2-methoxy-2-oxoacetyl)amino]-2-pyridinyl]oxy]-1-methylcyclohexane-1-carboxylic acid
SMILESCOC(=O)C(=O)Nc1cnc(OC2CCC(C)(C(=O)O)CC2)cc1F
InChIInChI=1S/C16H19FN2O6/c1-16(15(22)23)5-3-9(4-6-16)25-12-7-10(17)11(8-18-12)19-13(20)14(21)24-2/h7-9H,3-6H2,1-2H3,(H,19,20)(H,22,23)
InChIKeyIJSQZVOUGMSMEI-UHFFFAOYSA-N
MW354.33 g/mol
LogP1.74
Rot. Bonds4

About 4-[[4-fluoro-5-[(2-methoxy-2-oxoacetyl)amino]-2-pyridinyl]oxy]-1-methylcyclohexane-1-carboxylic acid

4-[[4-fluoro-5-[(2-methoxy-2-oxoacetyl)amino]-2-pyridinyl]oxy]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 67087605) has the molecular formula C16H19FN2O6 and a molecular weight of 354.33 g/mol. Its IUPAC name is 4-[[4-fluoro-5-[(2-methoxy-2-oxoacetyl)amino]-2-pyridinyl]oxy]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-fluoro-5-[(2-methoxy-2-oxoacetyl)amino]-2-pyridinyl]oxy]-1-methylcyclohexane-1-carboxylic acid
PubChem CID67087605
Molecular FormulaC16H19FN2O6
Molecular Weight354.33 g/mol
Exact Mass354.12
IUPAC Name4-[[4-fluoro-5-[(2-methoxy-2-oxoacetyl)amino]-2-pyridinyl]oxy]-1-methylcyclohexane-1-carboxylic acid
SMILESCOC(=O)C(=O)Nc1cnc(OC2CCC(C)(C(=O)O)CC2)cc1F
InChIInChI=1S/C16H19FN2O6/c1-16(15(22)23)5-3-9(4-6-16)25-12-7-10(17)11(8-18-12)19-13(20)14(21)24-2/h7-9H,3-6H2,1-2H3,(H,19,20)(H,22,23)
InChIKeyIJSQZVOUGMSMEI-UHFFFAOYSA-N
XLogP1.74
TPSA114.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 4-[[4-fluoro-5-[(2-methoxy-2-oxoacetyl)amino]-2-pyridinyl]oxy]-1-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[4-fluoro-5-[(2-methoxy-2-oxoacetyl)amino]-2-pyridinyl]oxy]-1-methylcyclohexane-1-carboxylic acid (CID 67087605) is 4-[[4-fluoro-5-[(2-methoxy-2-oxoacetyl)amino]-2-pyridinyl]oxy]-1-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[4-fluoro-5-[(2-methoxy-2-oxoacetyl)amino]-2-pyridinyl]oxy]-1-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[4-fluoro-5-[(2-methoxy-2-oxoacetyl)amino]-2-pyridinyl]oxy]-1-methylcyclohexane-1-carboxylic acid is COC(=O)C(=O)Nc1cnc(OC2CCC(C)(C(=O)O)CC2)cc1F.
What is the InChIKey of 4-[[4-fluoro-5-[(2-methoxy-2-oxoacetyl)amino]-2-pyridinyl]oxy]-1-methylcyclohexane-1-carboxylic acid?
The InChIKey is IJSQZVOUGMSMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O6/c1-16(15(22)23)5-3-9(4-6-16)25-12-7-10(17)11(8-18-12)19-13(20)14(21)24-2/h7-9H,3-6H2,1-2H3,(H,19,20)(H,22,23).
What are the key properties of 4-[[4-fluoro-5-[(2-methoxy-2-oxoacetyl)amino]-2-pyridinyl]oxy]-1-methylcyclohexane-1-carboxylic acid?
4-[[4-fluoro-5-[(2-methoxy-2-oxoacetyl)amino]-2-pyridinyl]oxy]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 354.33 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-fluoro-5-[(2-methoxy-2-oxoacetyl)amino]-2-pyridinyl]oxy]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 67087605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).