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

C24H25F3N2O11S — CID 130423952

IUPAC6-[cyclopropyl(methyl)carbamoyl]-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)N(C)C2CC2)nc1C(=O)O
InChIInChI=1S/C24H25F3N2O11S/c1-29(13-4-5-13)21(30)17-7-6-14(20(28-17)22(31)32)15-10-18(37-3)19(40-41(34,35)24(25,26)27)11-16(15)23(33)39-12-38-9-8-36-2/h6-7,10-11,13H,4-5,8-9,12H2,1-3H3,(H,31,32)
InChIKeyDPOMZINKIPFAOY-UHFFFAOYSA-N
MW606.53 g/mol
LogP2.70
Rot. Bonds13

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

6-[cyclopropyl(methyl)carbamoyl]-3-[5-methoxy-2-(2-methoxyethoxymethoxycarbonyl)-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylic acid (PubChem CID 130423952) has the molecular formula C24H25F3N2O11S and a molecular weight of 606.53 g/mol. Its IUPAC name is 6-[cyclopropyl(methyl)carbamoyl]-3-[5-methoxy-2-(2-methoxyethoxymethoxycarbonyl)-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[cyclopropyl(methyl)carbamoyl]-3-[5-methoxy-2-(2-methoxyethoxymethoxycarbonyl)-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylic acid
PubChem CID130423952
Molecular FormulaC24H25F3N2O11S
Molecular Weight606.53 g/mol
Exact Mass606.11
IUPAC Name6-[cyclopropyl(methyl)carbamoyl]-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)N(C)C2CC2)nc1C(=O)O
InChIInChI=1S/C24H25F3N2O11S/c1-29(13-4-5-13)21(30)17-7-6-14(20(28-17)22(31)32)15-10-18(37-3)19(40-41(34,35)24(25,26)27)11-16(15)23(33)39-12-38-9-8-36-2/h6-7,10-11,13H,4-5,8-9,12H2,1-3H3,(H,31,32)
InChIKeyDPOMZINKIPFAOY-UHFFFAOYSA-N
XLogP2.70
TPSA167.86 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.53
LogP ≤ 52.70
H-Bond Donors ≤ 51
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-[cyclopropyl(methyl)carbamoyl]-3-[5-methoxy-2-(2-methoxyethoxymethoxycarbonyl)-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[cyclopropyl(methyl)carbamoyl]-3-[5-methoxy-2-(2-methoxyethoxymethoxycarbonyl)-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylic acid (CID 130423952) is 6-[cyclopropyl(methyl)carbamoyl]-3-[5-methoxy-2-(2-methoxyethoxymethoxycarbonyl)-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[cyclopropyl(methyl)carbamoyl]-3-[5-methoxy-2-(2-methoxyethoxymethoxycarbonyl)-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[cyclopropyl(methyl)carbamoyl]-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)N(C)C2CC2)nc1C(=O)O.
What is the InChIKey of 6-[cyclopropyl(methyl)carbamoyl]-3-[5-methoxy-2-(2-methoxyethoxymethoxycarbonyl)-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylic acid?
The InChIKey is DPOMZINKIPFAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N2O11S/c1-29(13-4-5-13)21(30)17-7-6-14(20(28-17)22(31)32)15-10-18(37-3)19(40-41(34,35)24(25,26)27)11-16(15)23(33)39-12-38-9-8-36-2/h6-7,10-11,13H,4-5,8-9,12H2,1-3H3,(H,31,32).
What are the key properties of 6-[cyclopropyl(methyl)carbamoyl]-3-[5-methoxy-2-(2-methoxyethoxymethoxycarbonyl)-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylic acid?
6-[cyclopropyl(methyl)carbamoyl]-3-[5-methoxy-2-(2-methoxyethoxymethoxycarbonyl)-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylic acid has a molecular weight of 606.53 g/mol, XLogP of 2.70, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[cyclopropyl(methyl)carbamoyl]-3-[5-methoxy-2-(2-methoxyethoxymethoxycarbonyl)-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 130423952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).