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

C24H25F3N2O11S — CID 130423951

IUPAC6-(cyclopropylmethylcarbamoyl)-3-[5-methoxy-2-(2-methoxyethoxymethoxycarbonyl)-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylic acid
SMILESCOCCOCOC(=O)c1cc(OS(=O)(=O)C(F)(F)F)c(OC)cc1-c1ccc(C(=O)NCC2CC2)nc1C(=O)O
InChIInChI=1S/C24H25F3N2O11S/c1-36-7-8-38-12-39-23(33)16-10-19(40-41(34,35)24(25,26)27)18(37-2)9-15(16)14-5-6-17(29-20(14)22(31)32)21(30)28-11-13-3-4-13/h5-6,9-10,13H,3-4,7-8,11-12H2,1-2H3,(H,28,30)(H,31,32)
InChIKeyUKQQKBFMJJWMFR-UHFFFAOYSA-N
MW606.53 g/mol
LogP2.60
Rot. Bonds14

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

6-(cyclopropylmethylcarbamoyl)-3-[5-methoxy-2-(2-methoxyethoxymethoxycarbonyl)-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylic acid (PubChem CID 130423951) has the molecular formula C24H25F3N2O11S and a molecular weight of 606.53 g/mol. Its IUPAC name is 6-(cyclopropylmethylcarbamoyl)-3-[5-methoxy-2-(2-methoxyethoxymethoxycarbonyl)-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-(cyclopropylmethylcarbamoyl)-3-[5-methoxy-2-(2-methoxyethoxymethoxycarbonyl)-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylic acid
PubChem CID130423951
Molecular FormulaC24H25F3N2O11S
Molecular Weight606.53 g/mol
Exact Mass606.11
IUPAC Name6-(cyclopropylmethylcarbamoyl)-3-[5-methoxy-2-(2-methoxyethoxymethoxycarbonyl)-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylic acid
SMILESCOCCOCOC(=O)c1cc(OS(=O)(=O)C(F)(F)F)c(OC)cc1-c1ccc(C(=O)NCC2CC2)nc1C(=O)O
InChIInChI=1S/C24H25F3N2O11S/c1-36-7-8-38-12-39-23(33)16-10-19(40-41(34,35)24(25,26)27)18(37-2)9-15(16)14-5-6-17(29-20(14)22(31)32)21(30)28-11-13-3-4-13/h5-6,9-10,13H,3-4,7-8,11-12H2,1-2H3,(H,28,30)(H,31,32)
InChIKeyUKQQKBFMJJWMFR-UHFFFAOYSA-N
XLogP2.60
TPSA176.65 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.53
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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 6-(cyclopropylmethylcarbamoyl)-3-[5-methoxy-2-(2-methoxyethoxymethoxycarbonyl)-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-(cyclopropylmethylcarbamoyl)-3-[5-methoxy-2-(2-methoxyethoxymethoxycarbonyl)-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylic acid (CID 130423951) is 6-(cyclopropylmethylcarbamoyl)-3-[5-methoxy-2-(2-methoxyethoxymethoxycarbonyl)-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-(cyclopropylmethylcarbamoyl)-3-[5-methoxy-2-(2-methoxyethoxymethoxycarbonyl)-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-(cyclopropylmethylcarbamoyl)-3-[5-methoxy-2-(2-methoxyethoxymethoxycarbonyl)-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylic acid is COCCOCOC(=O)c1cc(OS(=O)(=O)C(F)(F)F)c(OC)cc1-c1ccc(C(=O)NCC2CC2)nc1C(=O)O.
What is the InChIKey of 6-(cyclopropylmethylcarbamoyl)-3-[5-methoxy-2-(2-methoxyethoxymethoxycarbonyl)-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylic acid?
The InChIKey is UKQQKBFMJJWMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N2O11S/c1-36-7-8-38-12-39-23(33)16-10-19(40-41(34,35)24(25,26)27)18(37-2)9-15(16)14-5-6-17(29-20(14)22(31)32)21(30)28-11-13-3-4-13/h5-6,9-10,13H,3-4,7-8,11-12H2,1-2H3,(H,28,30)(H,31,32).
What are the key properties of 6-(cyclopropylmethylcarbamoyl)-3-[5-methoxy-2-(2-methoxyethoxymethoxycarbonyl)-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylic acid?
6-(cyclopropylmethylcarbamoyl)-3-[5-methoxy-2-(2-methoxyethoxymethoxycarbonyl)-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylic acid has a molecular weight of 606.53 g/mol, XLogP of 2.60, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclopropylmethylcarbamoyl)-3-[5-methoxy-2-(2-methoxyethoxymethoxycarbonyl)-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 130423951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).