5-[2-[5-chloro-4-[2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethynyl]thiophen-2-yl]-2-oxoethyl]-1-(2,2-difluoroethyl)-3-fluoropyridin-2-one

C19H9ClF6N2O2S2 — CID 167677314

About 5-[2-[5-chloro-4-[2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethynyl]thiophen-2-yl]-2-oxoethyl]-1-(2,2-difluoroethyl)-3-fluoropyridin-2-one

5-[2-[5-chloro-4-[2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethynyl]thiophen-2-yl]-2-oxoethyl]-1-(2,2-difluoroethyl)-3-fluoropyridin-2-one (PubChem CID 167677314) has the molecular formula C19H9ClF6N2O2S2 and a molecular weight of 510.87 g/mol. Its IUPAC name is 5-[2-[5-chloro-4-[2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethynyl]thiophen-2-yl]-2-oxoethyl]-1-(2,2-difluoroethyl)-3-fluoropyridin-2-one.

Molecular Properties

• Compound Name: 5-[2-[5-chloro-4-[2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethynyl]thiophen-2-yl]-2-oxoethyl]-1-(2,2-difluoroethyl)-3-fluoropyridin-2-one
• PubChem CID: 167677314
• Molecular Formula: C19H9ClF6N2O2S2
• Molecular Weight: 510.87 g/mol
• Exact Mass: 509.97
• IUPAC Name: 5-[2-[5-chloro-4-[2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethynyl]thiophen-2-yl]-2-oxoethyl]-1-(2,2-difluoroethyl)-3-fluoropyridin-2-one
• SMILES: O=C(Cc1cc(F)c(=O)n(CC(F)F)c1)c1cc(C#Cc2csc(C(F)(F)F)n2)c(Cl)s1
• InChI: InChI=1S/C19H9ClF6N2O2S2/c20-16-10(1-2-11-8-31-18(27-11)19(24,25)26)5-14(32-16)13(29)4-9-3-12(21)17(30)28(6-9)7-15(22)23/h3,5-6,8,15H,4,7H2
• InChIKey: UZUSJHXPTQWYAA-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 51.96 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.87
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
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-4-[2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethynyl]thiophen-2-yl]-2-oxoethyl]-1-(2,2-difluoroethyl)-3-fluoropyridin-2-one?

The IUPAC name of 5-[2-[5-chloro-4-[2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethynyl]thiophen-2-yl]-2-oxoethyl]-1-(2,2-difluoroethyl)-3-fluoropyridin-2-one (CID 167677314) is 5-[2-[5-chloro-4-[2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethynyl]thiophen-2-yl]-2-oxoethyl]-1-(2,2-difluoroethyl)-3-fluoropyridin-2-one.

What is the SMILES notation for 5-[2-[5-chloro-4-[2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethynyl]thiophen-2-yl]-2-oxoethyl]-1-(2,2-difluoroethyl)-3-fluoropyridin-2-one?

The canonical SMILES for 5-[2-[5-chloro-4-[2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethynyl]thiophen-2-yl]-2-oxoethyl]-1-(2,2-difluoroethyl)-3-fluoropyridin-2-one is O=C(Cc1cc(F)c(=O)n(CC(F)F)c1)c1cc(C#Cc2csc(C(F)(F)F)n2)c(Cl)s1.

What is the InChIKey of 5-[2-[5-chloro-4-[2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethynyl]thiophen-2-yl]-2-oxoethyl]-1-(2,2-difluoroethyl)-3-fluoropyridin-2-one?

The InChIKey is UZUSJHXPTQWYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9ClF6N2O2S2/c20-16-10(1-2-11-8-31-18(27-11)19(24,25)26)5-14(32-16)13(29)4-9-3-12(21)17(30)28(6-9)7-15(22)23/h3,5-6,8,15H,4,7H2.

What are the key properties of 5-[2-[5-chloro-4-[2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethynyl]thiophen-2-yl]-2-oxoethyl]-1-(2,2-difluoroethyl)-3-fluoropyridin-2-one?

5-[2-[5-chloro-4-[2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethynyl]thiophen-2-yl]-2-oxoethyl]-1-(2,2-difluoroethyl)-3-fluoropyridin-2-one has a molecular weight of 510.87 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[5-chloro-4-[2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethynyl]thiophen-2-yl]-2-oxoethyl]-1-(2,2-difluoroethyl)-3-fluoropyridin-2-one is sourced from PubChem (CID 167677314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).