N-[4-[1,1-difluoro-2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-ethylmethanesulfonamide

C23H24F5N5O3S2 — CID 123921066

About N-[4-[1,1-difluoro-2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-ethylmethanesulfonamide

N-[4-[1,1-difluoro-2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-ethylmethanesulfonamide (PubChem CID 123921066) has the molecular formula C23H24F5N5O3S2 and a molecular weight of 577.60 g/mol. Its IUPAC name is N-[4-[1,1-difluoro-2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-ethylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[1,1-difluoro-2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-ethylmethanesulfonamide
• PubChem CID: 123921066
• Molecular Formula: C23H24F5N5O3S2
• Molecular Weight: 577.60 g/mol
• Exact Mass: 577.12
• IUPAC Name: N-[4-[1,1-difluoro-2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-ethylmethanesulfonamide
• SMILES: CCN(c1ccc(C(F)(F)C(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1)S(C)(=O)=O
• InChI: InChI=1S/C23H24F5N5O3S2/c1-3-33(38(2,35)36)16-6-4-15(5-7-16)23(27,28)21(34)32-10-8-31(9-11-32)19-18-12-17(13-22(24,25)26)37-20(18)30-14-29-19/h4-7,12,14H,3,8-11,13H2,1-2H3
• InChIKey: UTQHNOIXAMUHSW-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 86.71 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.60
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[1,1-difluoro-2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-ethylmethanesulfonamide?

The IUPAC name of N-[4-[1,1-difluoro-2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-ethylmethanesulfonamide (CID 123921066) is N-[4-[1,1-difluoro-2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-ethylmethanesulfonamide.

What is the SMILES notation for N-[4-[1,1-difluoro-2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-ethylmethanesulfonamide?

The canonical SMILES for N-[4-[1,1-difluoro-2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-ethylmethanesulfonamide is CCN(c1ccc(C(F)(F)C(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1)S(C)(=O)=O.

What is the InChIKey of N-[4-[1,1-difluoro-2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-ethylmethanesulfonamide?

The InChIKey is UTQHNOIXAMUHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F5N5O3S2/c1-3-33(38(2,35)36)16-6-4-15(5-7-16)23(27,28)21(34)32-10-8-31(9-11-32)19-18-12-17(13-22(24,25)26)37-20(18)30-14-29-19/h4-7,12,14H,3,8-11,13H2,1-2H3.

What are the key properties of N-[4-[1,1-difluoro-2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-ethylmethanesulfonamide?

N-[4-[1,1-difluoro-2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-ethylmethanesulfonamide has a molecular weight of 577.60 g/mol, XLogP of 4.02, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[1,1-difluoro-2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-ethylmethanesulfonamide is sourced from PubChem (CID 123921066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).