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

C23H24F4N2O9S — CID 145022197

IUPACethane;methyl 6-(cyclopropylmethylcarbamoyl)-3-[2-fluorooxycarbonyl-5-methoxy-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylate
SMILESCC.COC(=O)c1nc(C(=O)NCC2CC2)ccc1-c1cc(OC)c(OS(=O)(=O)C(F)(F)F)cc1C(=O)OF
InChIInChI=1S/C21H18F4N2O9S.C2H6/c1-33-15-7-12(13(19(29)35-25)8-16(15)36-37(31,32)21(22,23)24)11-5-6-14(27-17(11)20(30)34-2)18(28)26-9-10-3-4-10;1-2/h5-8,10H,3-4,9H2,1-2H3,(H,26,28);1-2H3
InChIKeyQCLXADDVKMZMME-UHFFFAOYSA-N
MW580.51 g/mol
LogP3.98
Rot. Bonds9

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

ethane;methyl 6-(cyclopropylmethylcarbamoyl)-3-[2-fluorooxycarbonyl-5-methoxy-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylate (PubChem CID 145022197) has the molecular formula C23H24F4N2O9S and a molecular weight of 580.51 g/mol. Its IUPAC name is ethane;methyl 6-(cyclopropylmethylcarbamoyl)-3-[2-fluorooxycarbonyl-5-methoxy-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethane;methyl 6-(cyclopropylmethylcarbamoyl)-3-[2-fluorooxycarbonyl-5-methoxy-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylate
PubChem CID145022197
Molecular FormulaC23H24F4N2O9S
Molecular Weight580.51 g/mol
Exact Mass580.11
IUPAC Nameethane;methyl 6-(cyclopropylmethylcarbamoyl)-3-[2-fluorooxycarbonyl-5-methoxy-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylate
SMILESCC.COC(=O)c1nc(C(=O)NCC2CC2)ccc1-c1cc(OC)c(OS(=O)(=O)C(F)(F)F)cc1C(=O)OF
InChIInChI=1S/C21H18F4N2O9S.C2H6/c1-33-15-7-12(13(19(29)35-25)8-16(15)36-37(31,32)21(22,23)24)11-5-6-14(27-17(11)20(30)34-2)18(28)26-9-10-3-4-10;1-2/h5-8,10H,3-4,9H2,1-2H3,(H,26,28);1-2H3
InChIKeyQCLXADDVKMZMME-UHFFFAOYSA-N
XLogP3.98
TPSA147.19 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.51
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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 ethane;methyl 6-(cyclopropylmethylcarbamoyl)-3-[2-fluorooxycarbonyl-5-methoxy-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylate?
The IUPAC name of ethane;methyl 6-(cyclopropylmethylcarbamoyl)-3-[2-fluorooxycarbonyl-5-methoxy-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylate (CID 145022197) is ethane;methyl 6-(cyclopropylmethylcarbamoyl)-3-[2-fluorooxycarbonyl-5-methoxy-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylate.
What is the SMILES notation for ethane;methyl 6-(cyclopropylmethylcarbamoyl)-3-[2-fluorooxycarbonyl-5-methoxy-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylate?
The canonical SMILES for ethane;methyl 6-(cyclopropylmethylcarbamoyl)-3-[2-fluorooxycarbonyl-5-methoxy-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylate is CC.COC(=O)c1nc(C(=O)NCC2CC2)ccc1-c1cc(OC)c(OS(=O)(=O)C(F)(F)F)cc1C(=O)OF.
What is the InChIKey of ethane;methyl 6-(cyclopropylmethylcarbamoyl)-3-[2-fluorooxycarbonyl-5-methoxy-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylate?
The InChIKey is QCLXADDVKMZMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N2O9S.C2H6/c1-33-15-7-12(13(19(29)35-25)8-16(15)36-37(31,32)21(22,23)24)11-5-6-14(27-17(11)20(30)34-2)18(28)26-9-10-3-4-10;1-2/h5-8,10H,3-4,9H2,1-2H3,(H,26,28);1-2H3.
What are the key properties of ethane;methyl 6-(cyclopropylmethylcarbamoyl)-3-[2-fluorooxycarbonyl-5-methoxy-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylate?
ethane;methyl 6-(cyclopropylmethylcarbamoyl)-3-[2-fluorooxycarbonyl-5-methoxy-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylate has a molecular weight of 580.51 g/mol, XLogP of 3.98, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 6-(cyclopropylmethylcarbamoyl)-3-[2-fluorooxycarbonyl-5-methoxy-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylate is sourced from PubChem (CID 145022197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).