A1CEQ
- Molecular formula
- C28 H24 F2 N4 O4 S
- Molecular weight (g/mol)
- 550.59
- Classification
- LIKELY_SYNTHETIC
Related PDB structures · 1
Names & identifiers
- IUPAC name
- (2P)-N-[5-(cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-2-[2-(difluoromethyl)-5-methoxypyridin-4-yl]-4-[(4-hydroxyoxan-4-yl)ethynyl]benzamide
- SMILES
- COc1cnc(cc1c2cc(ccc2C(=O)Nc3nnc(s3)C#CC4CC4)C#CC5(CCOCC5)O)C(F)F
- Isomeric SMILES
- COc1cnc(cc1c2cc(ccc2C(=O)Nc3nnc(s3)C#CC4CC4)C#CC5(CCOCC5)O)C(F)F
- InChI
- InChI=1S/C28H24F2N4O4S/c1-37-23-16-31-22(25(29)30)15-21(23)20-14-18(8-9-28(36)10-12-38-13-11-28)4-6-19(20)26(35)32-27-34-33-24(39-27)7-5-17-2-3-17/h4,6,14-17,25,36H,2-3,10-13H2,1H3,(H,32,34,35)
- InChIKey
- FAOXGYBYXKFHBO-UHFFFAOYSA-N
Chemical & physical properties
- HBA
- 8
- HBD
- 2
- TPSA (Ų)
- 106.46
- cLogP
- 4.45
- Chiral atoms
- 0
- Molar refractivity
- 140.53
- Rings
- 5
- Aromatic rings
- 3
- Fraction Csp³
- 0.36
- Formal charge
- 0
Calculated properties
QED0.452
NPScore-0.286906413
SAScore7.968544262