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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[2-[2-[(5-methoxyquinolin-8-yl)sulfonylamino]-5-phenylphenyl]ethynyl]pyridine-2-carboxylic acid
CID 151344376
5-[2-[2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]pyridine-2-carboxylic acid
CID 150303390
2-methoxy-4-[2-[2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-5-methylbenzoic acid
CID 147517280
5-methoxy-N-[2-[2-(4-methyl-3-pyridinyl)ethynyl]phenyl]quinoline-8-sulfonamide
CID 175843075
N-[4-bromo-2-(2-isoquinolin-4-ylethynyl)phenyl]-5-methoxyquinoline-8-sulfonamide
CID 175843235
5-[2-[4-[(2-methoxyacetyl)amino]-2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]pyridine-2-carboxylic acid
CID 147352340
N-[4-bromo-5-fluoro-2-[2-(4-methoxy-3-pyridinyl)ethynyl]phenyl]-5-methoxyquinoline-8-sulfonamide
CID 175843163
5-[2-[5-chloro-2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-4-methoxy-N,N-dimethylpyridine-2-carboxamide
CID 151740033
5-[2-[5-chloro-2-[[5-(2,2,2-trifluoroethoxy)quinolin-8-yl]sulfonylamino]phenyl]ethynyl]pyridine-2-carboxylic acid
CID 147375065
5-[2-[5-chloro-2-[(4-methoxy-2,3-dimethylphenyl)sulfonylamino]phenyl]ethynyl]-3-(methylamino)pyridine-2-carboxylic acid
CID 150529618
benzyl 5-[2-[2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]pyridine-2-carboxylate
CID 151351772
5-fluoro-2-[(8-fluoroquinolin-5-yl)sulfonylamino]benzoic acid
CID 55676538

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).