methyl 6-[cyclopropyl(methyl)carbamoyl]-3-[5-methoxy-2-(2-methoxyethoxymethoxycarbonyl)-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylate

C25H27F3N2O11S — CID 118879081

IUPACmethyl 6-[cyclopropyl(methyl)carbamoyl]-3-[5-methoxy-2-(2-methoxyethoxymethoxycarbonyl)-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylate
SMILESCOCCOCOC(=O)c1cc(OS(=O)(=O)C(F)(F)F)c(OC)cc1-c1ccc(C(=O)N(C)C2CC2)nc1C(=O)OC
InChIInChI=1S/C25H27F3N2O11S/c1-30(14-5-6-14)22(31)18-8-7-15(21(29-18)24(33)38-4)16-11-19(37-3)20(41-42(34,35)25(26,27)28)12-17(16)23(32)40-13-39-10-9-36-2/h7-8,11-12,14H,5-6,9-10,13H2,1-4H3
InChIKeyDNNSCCZABDUVMF-UHFFFAOYSA-N
MW620.55 g/mol
LogP2.78
Rot. Bonds13

About methyl 6-[cyclopropyl(methyl)carbamoyl]-3-[5-methoxy-2-(2-methoxyethoxymethoxycarbonyl)-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylate

methyl 6-[cyclopropyl(methyl)carbamoyl]-3-[5-methoxy-2-(2-methoxyethoxymethoxycarbonyl)-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylate (PubChem CID 118879081) has the molecular formula C25H27F3N2O11S and a molecular weight of 620.55 g/mol. Its IUPAC name is methyl 6-[cyclopropyl(methyl)carbamoyl]-3-[5-methoxy-2-(2-methoxyethoxymethoxycarbonyl)-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[cyclopropyl(methyl)carbamoyl]-3-[5-methoxy-2-(2-methoxyethoxymethoxycarbonyl)-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylate
PubChem CID118879081
Molecular FormulaC25H27F3N2O11S
Molecular Weight620.55 g/mol
Exact Mass620.13
IUPAC Namemethyl 6-[cyclopropyl(methyl)carbamoyl]-3-[5-methoxy-2-(2-methoxyethoxymethoxycarbonyl)-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylate
SMILESCOCCOCOC(=O)c1cc(OS(=O)(=O)C(F)(F)F)c(OC)cc1-c1ccc(C(=O)N(C)C2CC2)nc1C(=O)OC
InChIInChI=1S/C25H27F3N2O11S/c1-30(14-5-6-14)22(31)18-8-7-15(21(29-18)24(33)38-4)16-11-19(37-3)20(41-42(34,35)25(26,27)28)12-17(16)23(32)40-13-39-10-9-36-2/h7-8,11-12,14H,5-6,9-10,13H2,1-4H3
InChIKeyDNNSCCZABDUVMF-UHFFFAOYSA-N
XLogP2.78
TPSA156.86 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.55
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-[cyclopropyl(methyl)carbamoyl]-3-[5-methoxy-2-(2-methoxyethoxymethoxycarbonyl)-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[cyclopropyl(methyl)carbamoyl]-3-[5-methoxy-2-(2-methoxyethoxymethoxycarbonyl)-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylate (CID 118879081) is methyl 6-[cyclopropyl(methyl)carbamoyl]-3-[5-methoxy-2-(2-methoxyethoxymethoxycarbonyl)-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[cyclopropyl(methyl)carbamoyl]-3-[5-methoxy-2-(2-methoxyethoxymethoxycarbonyl)-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[cyclopropyl(methyl)carbamoyl]-3-[5-methoxy-2-(2-methoxyethoxymethoxycarbonyl)-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylate is COCCOCOC(=O)c1cc(OS(=O)(=O)C(F)(F)F)c(OC)cc1-c1ccc(C(=O)N(C)C2CC2)nc1C(=O)OC.
What is the InChIKey of methyl 6-[cyclopropyl(methyl)carbamoyl]-3-[5-methoxy-2-(2-methoxyethoxymethoxycarbonyl)-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylate?
The InChIKey is DNNSCCZABDUVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N2O11S/c1-30(14-5-6-14)22(31)18-8-7-15(21(29-18)24(33)38-4)16-11-19(37-3)20(41-42(34,35)25(26,27)28)12-17(16)23(32)40-13-39-10-9-36-2/h7-8,11-12,14H,5-6,9-10,13H2,1-4H3.
What are the key properties of methyl 6-[cyclopropyl(methyl)carbamoyl]-3-[5-methoxy-2-(2-methoxyethoxymethoxycarbonyl)-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylate?
methyl 6-[cyclopropyl(methyl)carbamoyl]-3-[5-methoxy-2-(2-methoxyethoxymethoxycarbonyl)-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylate has a molecular weight of 620.55 g/mol, XLogP of 2.78, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[cyclopropyl(methyl)carbamoyl]-3-[5-methoxy-2-(2-methoxyethoxymethoxycarbonyl)-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylate is sourced from PubChem (CID 118879081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).