6-(cyclopropylmethylcarbamoyl)-3-[2-formyl-5-methoxy-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylic acid

C20H17F3N2O8S — CID 118878574

IUPAC6-(cyclopropylmethylcarbamoyl)-3-[2-formyl-5-methoxy-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylic acid
SMILESCOc1cc(-c2ccc(C(=O)NCC3CC3)nc2C(=O)O)c(C=O)cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C20H17F3N2O8S/c1-32-15-7-13(11(9-26)6-16(15)33-34(30,31)20(21,22)23)12-4-5-14(25-17(12)19(28)29)18(27)24-8-10-2-3-10/h4-7,9-10H,2-3,8H2,1H3,(H,24,27)(H,28,29)
InChIKeyQPOJHRGCNKPCLW-UHFFFAOYSA-N
MW502.42 g/mol
LogP2.64
Rot. Bonds9

About 6-(cyclopropylmethylcarbamoyl)-3-[2-formyl-5-methoxy-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylic acid

6-(cyclopropylmethylcarbamoyl)-3-[2-formyl-5-methoxy-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylic acid (PubChem CID 118878574) has the molecular formula C20H17F3N2O8S and a molecular weight of 502.42 g/mol. Its IUPAC name is 6-(cyclopropylmethylcarbamoyl)-3-[2-formyl-5-methoxy-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-(cyclopropylmethylcarbamoyl)-3-[2-formyl-5-methoxy-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylic acid
PubChem CID118878574
Molecular FormulaC20H17F3N2O8S
Molecular Weight502.42 g/mol
Exact Mass502.07
IUPAC Name6-(cyclopropylmethylcarbamoyl)-3-[2-formyl-5-methoxy-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylic acid
SMILESCOc1cc(-c2ccc(C(=O)NCC3CC3)nc2C(=O)O)c(C=O)cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C20H17F3N2O8S/c1-32-15-7-13(11(9-26)6-16(15)33-34(30,31)20(21,22)23)12-4-5-14(25-17(12)19(28)29)18(27)24-8-10-2-3-10/h4-7,9-10H,2-3,8H2,1H3,(H,24,27)(H,28,29)
InChIKeyQPOJHRGCNKPCLW-UHFFFAOYSA-N
XLogP2.64
TPSA148.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.42
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(cyclopropylmethylcarbamoyl)-3-[2-formyl-5-methoxy-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-(cyclopropylmethylcarbamoyl)-3-[2-formyl-5-methoxy-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylic acid (CID 118878574) is 6-(cyclopropylmethylcarbamoyl)-3-[2-formyl-5-methoxy-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-(cyclopropylmethylcarbamoyl)-3-[2-formyl-5-methoxy-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-(cyclopropylmethylcarbamoyl)-3-[2-formyl-5-methoxy-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylic acid is COc1cc(-c2ccc(C(=O)NCC3CC3)nc2C(=O)O)c(C=O)cc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of 6-(cyclopropylmethylcarbamoyl)-3-[2-formyl-5-methoxy-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylic acid?
The InChIKey is QPOJHRGCNKPCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O8S/c1-32-15-7-13(11(9-26)6-16(15)33-34(30,31)20(21,22)23)12-4-5-14(25-17(12)19(28)29)18(27)24-8-10-2-3-10/h4-7,9-10H,2-3,8H2,1H3,(H,24,27)(H,28,29).
What are the key properties of 6-(cyclopropylmethylcarbamoyl)-3-[2-formyl-5-methoxy-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylic acid?
6-(cyclopropylmethylcarbamoyl)-3-[2-formyl-5-methoxy-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylic acid has a molecular weight of 502.42 g/mol, XLogP of 2.64, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclopropylmethylcarbamoyl)-3-[2-formyl-5-methoxy-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 118878574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).