[4-[2-oxo-2-[(1S)-5-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethyl]phenyl]methanesulfonamide

C23H24F3N5O3S2 — CID 130397963

About [4-[2-oxo-2-[(1S)-5-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethyl]phenyl]methanesulfonamide

[4-[2-oxo-2-[(1S)-5-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethyl]phenyl]methanesulfonamide (PubChem CID 130397963) has the molecular formula C23H24F3N5O3S2 and a molecular weight of 539.61 g/mol. Its IUPAC name is [4-[2-oxo-2-[(1S)-5-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethyl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: [4-[2-oxo-2-[(1S)-5-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethyl]phenyl]methanesulfonamide
• PubChem CID: 130397963
• Molecular Formula: C23H24F3N5O3S2
• Molecular Weight: 539.61 g/mol
• Exact Mass: 539.13
• IUPAC Name: [4-[2-oxo-2-[(1S)-5-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethyl]phenyl]methanesulfonamide
• SMILES: NS(=O)(=O)Cc1ccc(CC(=O)N2CC3CC[C@H]2CN3c2ncnc3sc(CC(F)(F)F)cc23)cc1
• InChI: InChI=1S/C23H24F3N5O3S2/c24-23(25,26)9-18-8-19-21(28-13-29-22(19)35-18)31-11-16-5-6-17(31)10-30(16)20(32)7-14-1-3-15(4-2-14)12-36(27,33)34/h1-4,8,13,16-17H,5-7,9-12H2,(H2,27,33,34)/t16-,17?/m0/s1
• InChIKey: SQUYBXVEXKKZBA-BHWOMJMDSA-N
• XLogP: 3.01
• TPSA: 109.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.61
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-[2-oxo-2-[(1S)-5-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethyl]phenyl]methanesulfonamide?

The IUPAC name of [4-[2-oxo-2-[(1S)-5-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethyl]phenyl]methanesulfonamide (CID 130397963) is [4-[2-oxo-2-[(1S)-5-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethyl]phenyl]methanesulfonamide.

What is the SMILES notation for [4-[2-oxo-2-[(1S)-5-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethyl]phenyl]methanesulfonamide?

The canonical SMILES for [4-[2-oxo-2-[(1S)-5-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethyl]phenyl]methanesulfonamide is NS(=O)(=O)Cc1ccc(CC(=O)N2CC3CC[C@H]2CN3c2ncnc3sc(CC(F)(F)F)cc23)cc1.

What is the InChIKey of [4-[2-oxo-2-[(1S)-5-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethyl]phenyl]methanesulfonamide?

The InChIKey is SQUYBXVEXKKZBA-BHWOMJMDSA-N. The full InChI is InChI=1S/C23H24F3N5O3S2/c24-23(25,26)9-18-8-19-21(28-13-29-22(19)35-18)31-11-16-5-6-17(31)10-30(16)20(32)7-14-1-3-15(4-2-14)12-36(27,33)34/h1-4,8,13,16-17H,5-7,9-12H2,(H2,27,33,34)/t16-,17?/m0/s1.

What are the key properties of [4-[2-oxo-2-[(1S)-5-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethyl]phenyl]methanesulfonamide?

[4-[2-oxo-2-[(1S)-5-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethyl]phenyl]methanesulfonamide has a molecular weight of 539.61 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-oxo-2-[(1S)-5-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethyl]phenyl]methanesulfonamide is sourced from PubChem (CID 130397963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).