3-[2-(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-1,1-difluoro-2-oxoethyl]-N-(3-chloro-4-fluorophenyl)-4-fluorobenzamide

C21H15ClF4N4O2S — CID 139301896

About 3-[2-(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-1,1-difluoro-2-oxoethyl]-N-(3-chloro-4-fluorophenyl)-4-fluorobenzamide

3-[2-(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-1,1-difluoro-2-oxoethyl]-N-(3-chloro-4-fluorophenyl)-4-fluorobenzamide (PubChem CID 139301896) has the molecular formula C21H15ClF4N4O2S and a molecular weight of 498.89 g/mol. Its IUPAC name is 3-[2-(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-1,1-difluoro-2-oxoethyl]-N-(3-chloro-4-fluorophenyl)-4-fluorobenzamide.

Molecular Properties

• Compound Name: 3-[2-(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-1,1-difluoro-2-oxoethyl]-N-(3-chloro-4-fluorophenyl)-4-fluorobenzamide
• PubChem CID: 139301896
• Molecular Formula: C21H15ClF4N4O2S
• Molecular Weight: 498.89 g/mol
• Exact Mass: 498.05
• IUPAC Name: 3-[2-(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-1,1-difluoro-2-oxoethyl]-N-(3-chloro-4-fluorophenyl)-4-fluorobenzamide
• SMILES: Nc1nc2c(s1)CN(C(=O)C(F)(F)c1cc(C(=O)Nc3ccc(F)c(Cl)c3)ccc1F)CC2
• InChI: InChI=1S/C21H15ClF4N4O2S/c22-13-8-11(2-4-15(13)24)28-18(31)10-1-3-14(23)12(7-10)21(25,26)19(32)30-6-5-16-17(9-30)33-20(27)29-16/h1-4,7-8H,5-6,9H2,(H2,27,29)(H,28,31)
• InChIKey: GWPFAEHLKNTWGK-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 88.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.89
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-1,1-difluoro-2-oxoethyl]-N-(3-chloro-4-fluorophenyl)-4-fluorobenzamide?

The IUPAC name of 3-[2-(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-1,1-difluoro-2-oxoethyl]-N-(3-chloro-4-fluorophenyl)-4-fluorobenzamide (CID 139301896) is 3-[2-(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-1,1-difluoro-2-oxoethyl]-N-(3-chloro-4-fluorophenyl)-4-fluorobenzamide.

What is the SMILES notation for 3-[2-(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-1,1-difluoro-2-oxoethyl]-N-(3-chloro-4-fluorophenyl)-4-fluorobenzamide?

The canonical SMILES for 3-[2-(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-1,1-difluoro-2-oxoethyl]-N-(3-chloro-4-fluorophenyl)-4-fluorobenzamide is Nc1nc2c(s1)CN(C(=O)C(F)(F)c1cc(C(=O)Nc3ccc(F)c(Cl)c3)ccc1F)CC2.

What is the InChIKey of 3-[2-(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-1,1-difluoro-2-oxoethyl]-N-(3-chloro-4-fluorophenyl)-4-fluorobenzamide?

The InChIKey is GWPFAEHLKNTWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF4N4O2S/c22-13-8-11(2-4-15(13)24)28-18(31)10-1-3-14(23)12(7-10)21(25,26)19(32)30-6-5-16-17(9-30)33-20(27)29-16/h1-4,7-8H,5-6,9H2,(H2,27,29)(H,28,31).

What are the key properties of 3-[2-(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-1,1-difluoro-2-oxoethyl]-N-(3-chloro-4-fluorophenyl)-4-fluorobenzamide?

3-[2-(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-1,1-difluoro-2-oxoethyl]-N-(3-chloro-4-fluorophenyl)-4-fluorobenzamide has a molecular weight of 498.89 g/mol, XLogP of 4.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(2-amino-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-1,1-difluoro-2-oxoethyl]-N-(3-chloro-4-fluorophenyl)-4-fluorobenzamide is sourced from PubChem (CID 139301896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).