5-[2-[5-fluoro-2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-3-methylpyridine-2-carboxylic acid

C25H18FN3O5S — CID 151872225

IUPAC5-[2-[5-fluoro-2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-3-methylpyridine-2-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(F)cc2C#Cc2cnc(C(=O)O)c(C)c2)c2ncccc12
InChIInChI=1S/C25H18FN3O5S/c1-15-12-16(14-28-23(15)25(30)31)5-6-17-13-18(26)7-8-20(17)29-35(32,33)22-10-9-21(34-2)19-4-3-11-27-24(19)22/h3-4,7-14,29H,1-2H3,(H,30,31)
InChIKeySMXXKGXBPHBALP-UHFFFAOYSA-N
MW491.50 g/mol
LogP3.98
Rot. Bonds5

About 5-[2-[5-fluoro-2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-3-methylpyridine-2-carboxylic acid

5-[2-[5-fluoro-2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-3-methylpyridine-2-carboxylic acid (PubChem CID 151872225) has the molecular formula C25H18FN3O5S and a molecular weight of 491.50 g/mol. Its IUPAC name is 5-[2-[5-fluoro-2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-3-methylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-[5-fluoro-2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-3-methylpyridine-2-carboxylic acid
PubChem CID151872225
Molecular FormulaC25H18FN3O5S
Molecular Weight491.50 g/mol
Exact Mass491.10
IUPAC Name5-[2-[5-fluoro-2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-3-methylpyridine-2-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(F)cc2C#Cc2cnc(C(=O)O)c(C)c2)c2ncccc12
InChIInChI=1S/C25H18FN3O5S/c1-15-12-16(14-28-23(15)25(30)31)5-6-17-13-18(26)7-8-20(17)29-35(32,33)22-10-9-21(34-2)19-4-3-11-27-24(19)22/h3-4,7-14,29H,1-2H3,(H,30,31)
InChIKeySMXXKGXBPHBALP-UHFFFAOYSA-N
XLogP3.98
TPSA118.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[5-fluoro-2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-3-methylpyridine-2-carboxylic acid?
The IUPAC name of 5-[2-[5-fluoro-2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-3-methylpyridine-2-carboxylic acid (CID 151872225) is 5-[2-[5-fluoro-2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-3-methylpyridine-2-carboxylic acid.
What is the SMILES notation for 5-[2-[5-fluoro-2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-3-methylpyridine-2-carboxylic acid?
The canonical SMILES for 5-[2-[5-fluoro-2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-3-methylpyridine-2-carboxylic acid is COc1ccc(S(=O)(=O)Nc2ccc(F)cc2C#Cc2cnc(C(=O)O)c(C)c2)c2ncccc12.
What is the InChIKey of 5-[2-[5-fluoro-2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-3-methylpyridine-2-carboxylic acid?
The InChIKey is SMXXKGXBPHBALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN3O5S/c1-15-12-16(14-28-23(15)25(30)31)5-6-17-13-18(26)7-8-20(17)29-35(32,33)22-10-9-21(34-2)19-4-3-11-27-24(19)22/h3-4,7-14,29H,1-2H3,(H,30,31).
What are the key properties of 5-[2-[5-fluoro-2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-3-methylpyridine-2-carboxylic acid?
5-[2-[5-fluoro-2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-3-methylpyridine-2-carboxylic acid has a molecular weight of 491.50 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[5-fluoro-2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-3-methylpyridine-2-carboxylic acid is sourced from PubChem (CID 151872225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).