6-[[6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,4,6-trimethylphenoxy)pyridine-3-carbonyl]sulfamoyl]pyridine-2-carboxylic acid

C31H30FN3O7S — CID 121250958

IUPAC6-[[6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,4,6-trimethylphenoxy)pyridine-3-carbonyl]sulfamoyl]pyridine-2-carboxylic acid
SMILESCc1cc(C)c(Oc2nc(-c3cc(F)cc(OCC(C)C)c3)ccc2C(=O)NS(=O)(=O)c2cccc(C(=O)O)n2)c(C)c1
InChIInChI=1S/C31H30FN3O7S/c1-17(2)16-41-23-14-21(13-22(32)15-23)25-10-9-24(30(34-25)42-28-19(4)11-18(3)12-20(28)5)29(36)35-43(39,40)27-8-6-7-26(33-27)31(37)38/h6-15,17H,16H2,1-5H3,(H,35,36)(H,37,38)
InChIKeyDCSCPEKNMKJVTC-UHFFFAOYSA-N
MW607.66 g/mol
LogP5.85
Rot. Bonds10

About 6-[[6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,4,6-trimethylphenoxy)pyridine-3-carbonyl]sulfamoyl]pyridine-2-carboxylic acid

6-[[6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,4,6-trimethylphenoxy)pyridine-3-carbonyl]sulfamoyl]pyridine-2-carboxylic acid (PubChem CID 121250958) has the molecular formula C31H30FN3O7S and a molecular weight of 607.66 g/mol. Its IUPAC name is 6-[[6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,4,6-trimethylphenoxy)pyridine-3-carbonyl]sulfamoyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,4,6-trimethylphenoxy)pyridine-3-carbonyl]sulfamoyl]pyridine-2-carboxylic acid
PubChem CID121250958
Molecular FormulaC31H30FN3O7S
Molecular Weight607.66 g/mol
Exact Mass607.18
IUPAC Name6-[[6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,4,6-trimethylphenoxy)pyridine-3-carbonyl]sulfamoyl]pyridine-2-carboxylic acid
SMILESCc1cc(C)c(Oc2nc(-c3cc(F)cc(OCC(C)C)c3)ccc2C(=O)NS(=O)(=O)c2cccc(C(=O)O)n2)c(C)c1
InChIInChI=1S/C31H30FN3O7S/c1-17(2)16-41-23-14-21(13-22(32)15-23)25-10-9-24(30(34-25)42-28-19(4)11-18(3)12-20(28)5)29(36)35-43(39,40)27-8-6-7-26(33-27)31(37)38/h6-15,17H,16H2,1-5H3,(H,35,36)(H,37,38)
InChIKeyDCSCPEKNMKJVTC-UHFFFAOYSA-N
XLogP5.85
TPSA144.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.66
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[[6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,4,6-trimethylphenoxy)pyridine-3-carbonyl]sulfamoyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[[6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,4,6-trimethylphenoxy)pyridine-3-carbonyl]sulfamoyl]pyridine-2-carboxylic acid (CID 121250958) is 6-[[6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,4,6-trimethylphenoxy)pyridine-3-carbonyl]sulfamoyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[[6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,4,6-trimethylphenoxy)pyridine-3-carbonyl]sulfamoyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[[6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,4,6-trimethylphenoxy)pyridine-3-carbonyl]sulfamoyl]pyridine-2-carboxylic acid is Cc1cc(C)c(Oc2nc(-c3cc(F)cc(OCC(C)C)c3)ccc2C(=O)NS(=O)(=O)c2cccc(C(=O)O)n2)c(C)c1.
What is the InChIKey of 6-[[6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,4,6-trimethylphenoxy)pyridine-3-carbonyl]sulfamoyl]pyridine-2-carboxylic acid?
The InChIKey is DCSCPEKNMKJVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN3O7S/c1-17(2)16-41-23-14-21(13-22(32)15-23)25-10-9-24(30(34-25)42-28-19(4)11-18(3)12-20(28)5)29(36)35-43(39,40)27-8-6-7-26(33-27)31(37)38/h6-15,17H,16H2,1-5H3,(H,35,36)(H,37,38).
What are the key properties of 6-[[6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,4,6-trimethylphenoxy)pyridine-3-carbonyl]sulfamoyl]pyridine-2-carboxylic acid?
6-[[6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,4,6-trimethylphenoxy)pyridine-3-carbonyl]sulfamoyl]pyridine-2-carboxylic acid has a molecular weight of 607.66 g/mol, XLogP of 5.85, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,4,6-trimethylphenoxy)pyridine-3-carbonyl]sulfamoyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 121250958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).