5-[2-[5-chloro-2-[[5-(2,2,2-trifluoroethoxy)quinolin-8-yl]sulfonylamino]phenyl]ethynyl]pyridine-2-carboxylic acid

C25H15ClF3N3O5S — CID 147375065

About 5-[2-[5-chloro-2-[[5-(2,2,2-trifluoroethoxy)quinolin-8-yl]sulfonylamino]phenyl]ethynyl]pyridine-2-carboxylic acid

5-[2-[5-chloro-2-[[5-(2,2,2-trifluoroethoxy)quinolin-8-yl]sulfonylamino]phenyl]ethynyl]pyridine-2-carboxylic acid (PubChem CID 147375065) has the molecular formula C25H15ClF3N3O5S and a molecular weight of 561.93 g/mol. Its IUPAC name is 5-[2-[5-chloro-2-[[5-(2,2,2-trifluoroethoxy)quinolin-8-yl]sulfonylamino]phenyl]ethynyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-[5-chloro-2-[[5-(2,2,2-trifluoroethoxy)quinolin-8-yl]sulfonylamino]phenyl]ethynyl]pyridine-2-carboxylic acid
• PubChem CID: 147375065
• Molecular Formula: C25H15ClF3N3O5S
• Molecular Weight: 561.93 g/mol
• Exact Mass: 561.04
• IUPAC Name: 5-[2-[5-chloro-2-[[5-(2,2,2-trifluoroethoxy)quinolin-8-yl]sulfonylamino]phenyl]ethynyl]pyridine-2-carboxylic acid
• SMILES: O=C(O)c1ccc(C#Cc2cc(Cl)ccc2NS(=O)(=O)c2ccc(OCC(F)(F)F)c3cccnc23)cn1
• InChI: InChI=1S/C25H15ClF3N3O5S/c26-17-6-8-19(16(12-17)5-3-15-4-7-20(24(33)34)31-13-15)32-38(35,36)22-10-9-21(37-14-25(27,28)29)18-2-1-11-30-23(18)22/h1-2,4,6-13,32H,14H2,(H,33,34)
• InChIKey: DJVTVPAIWNNWKZ-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 118.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.93
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[5-chloro-2-[[5-(2,2,2-trifluoroethoxy)quinolin-8-yl]sulfonylamino]phenyl]ethynyl]pyridine-2-carboxylic acid?

The IUPAC name of 5-[2-[5-chloro-2-[[5-(2,2,2-trifluoroethoxy)quinolin-8-yl]sulfonylamino]phenyl]ethynyl]pyridine-2-carboxylic acid (CID 147375065) is 5-[2-[5-chloro-2-[[5-(2,2,2-trifluoroethoxy)quinolin-8-yl]sulfonylamino]phenyl]ethynyl]pyridine-2-carboxylic acid.

What is the SMILES notation for 5-[2-[5-chloro-2-[[5-(2,2,2-trifluoroethoxy)quinolin-8-yl]sulfonylamino]phenyl]ethynyl]pyridine-2-carboxylic acid?

The canonical SMILES for 5-[2-[5-chloro-2-[[5-(2,2,2-trifluoroethoxy)quinolin-8-yl]sulfonylamino]phenyl]ethynyl]pyridine-2-carboxylic acid is O=C(O)c1ccc(C#Cc2cc(Cl)ccc2NS(=O)(=O)c2ccc(OCC(F)(F)F)c3cccnc23)cn1.

What is the InChIKey of 5-[2-[5-chloro-2-[[5-(2,2,2-trifluoroethoxy)quinolin-8-yl]sulfonylamino]phenyl]ethynyl]pyridine-2-carboxylic acid?

The InChIKey is DJVTVPAIWNNWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15ClF3N3O5S/c26-17-6-8-19(16(12-17)5-3-15-4-7-20(24(33)34)31-13-15)32-38(35,36)22-10-9-21(37-14-25(27,28)29)18-2-1-11-30-23(18)22/h1-2,4,6-13,32H,14H2,(H,33,34).

What are the key properties of 5-[2-[5-chloro-2-[[5-(2,2,2-trifluoroethoxy)quinolin-8-yl]sulfonylamino]phenyl]ethynyl]pyridine-2-carboxylic acid?

5-[2-[5-chloro-2-[[5-(2,2,2-trifluoroethoxy)quinolin-8-yl]sulfonylamino]phenyl]ethynyl]pyridine-2-carboxylic acid has a molecular weight of 561.93 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[5-chloro-2-[[5-(2,2,2-trifluoroethoxy)quinolin-8-yl]sulfonylamino]phenyl]ethynyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 147375065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).