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

C21H19F3N2O8S — CID 118878596

IUPACmethyl 6-(cyclopropylmethylcarbamoyl)-3-[2-formyl-5-methoxy-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylate
SMILESCOC(=O)c1nc(C(=O)NCC2CC2)ccc1-c1cc(OC)c(OS(=O)(=O)C(F)(F)F)cc1C=O
InChIInChI=1S/C21H19F3N2O8S/c1-32-16-8-14(12(10-27)7-17(16)34-35(30,31)21(22,23)24)13-5-6-15(26-18(13)20(29)33-2)19(28)25-9-11-3-4-11/h5-8,10-11H,3-4,9H2,1-2H3,(H,25,28)
InChIKeyPVEAGNJEJREEAH-UHFFFAOYSA-N
MW516.45 g/mol
LogP2.72
Rot. Bonds9

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

methyl 6-(cyclopropylmethylcarbamoyl)-3-[2-formyl-5-methoxy-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylate (PubChem CID 118878596) has the molecular formula C21H19F3N2O8S and a molecular weight of 516.45 g/mol. Its IUPAC name is methyl 6-(cyclopropylmethylcarbamoyl)-3-[2-formyl-5-methoxy-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(cyclopropylmethylcarbamoyl)-3-[2-formyl-5-methoxy-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylate
PubChem CID118878596
Molecular FormulaC21H19F3N2O8S
Molecular Weight516.45 g/mol
Exact Mass516.08
IUPAC Namemethyl 6-(cyclopropylmethylcarbamoyl)-3-[2-formyl-5-methoxy-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylate
SMILESCOC(=O)c1nc(C(=O)NCC2CC2)ccc1-c1cc(OC)c(OS(=O)(=O)C(F)(F)F)cc1C=O
InChIInChI=1S/C21H19F3N2O8S/c1-32-16-8-14(12(10-27)7-17(16)34-35(30,31)21(22,23)24)13-5-6-15(26-18(13)20(29)33-2)19(28)25-9-11-3-4-11/h5-8,10-11H,3-4,9H2,1-2H3,(H,25,28)
InChIKeyPVEAGNJEJREEAH-UHFFFAOYSA-N
XLogP2.72
TPSA137.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.45
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 methyl 6-(cyclopropylmethylcarbamoyl)-3-[2-formyl-5-methoxy-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylate?
The IUPAC name of methyl 6-(cyclopropylmethylcarbamoyl)-3-[2-formyl-5-methoxy-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylate (CID 118878596) is methyl 6-(cyclopropylmethylcarbamoyl)-3-[2-formyl-5-methoxy-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-(cyclopropylmethylcarbamoyl)-3-[2-formyl-5-methoxy-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-(cyclopropylmethylcarbamoyl)-3-[2-formyl-5-methoxy-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylate is COC(=O)c1nc(C(=O)NCC2CC2)ccc1-c1cc(OC)c(OS(=O)(=O)C(F)(F)F)cc1C=O.
What is the InChIKey of methyl 6-(cyclopropylmethylcarbamoyl)-3-[2-formyl-5-methoxy-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylate?
The InChIKey is PVEAGNJEJREEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O8S/c1-32-16-8-14(12(10-27)7-17(16)34-35(30,31)21(22,23)24)13-5-6-15(26-18(13)20(29)33-2)19(28)25-9-11-3-4-11/h5-8,10-11H,3-4,9H2,1-2H3,(H,25,28).
What are the key properties of methyl 6-(cyclopropylmethylcarbamoyl)-3-[2-formyl-5-methoxy-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylate?
methyl 6-(cyclopropylmethylcarbamoyl)-3-[2-formyl-5-methoxy-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylate has a molecular weight of 516.45 g/mol, XLogP of 2.72, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(cyclopropylmethylcarbamoyl)-3-[2-formyl-5-methoxy-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylate is sourced from PubChem (CID 118878596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).