N-(cyanomethyl)-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]methanesulfonamide

C23H21F5N6O3S2 — CID 90453179

About N-(cyanomethyl)-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]methanesulfonamide

N-(cyanomethyl)-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]methanesulfonamide (PubChem CID 90453179) has the molecular formula C23H21F5N6O3S2 and a molecular weight of 588.58 g/mol. Its IUPAC name is N-(cyanomethyl)-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]methanesulfonamide.

Molecular Properties

• Compound Name: N-(cyanomethyl)-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]methanesulfonamide
• PubChem CID: 90453179
• Molecular Formula: C23H21F5N6O3S2
• Molecular Weight: 588.58 g/mol
• Exact Mass: 588.10
• IUPAC Name: N-(cyanomethyl)-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]methanesulfonamide
• SMILES: CS(=O)(=O)N(CC#N)c1ccc(C(F)(F)C(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1
• InChI: InChI=1S/C23H21F5N6O3S2/c1-39(36,37)34(7-6-29)16-4-2-15(3-5-16)23(27,28)21(35)33-10-8-32(9-11-33)19-18-12-17(13-22(24,25)26)38-20(18)31-14-30-19/h2-5,12,14H,7-11,13H2,1H3
• InChIKey: VCUIFQGBPXHCAI-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 110.50 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.58
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanamide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-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]methanesulfonamide?

The IUPAC name of N-(cyanomethyl)-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]methanesulfonamide (CID 90453179) is N-(cyanomethyl)-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]methanesulfonamide.

What is the SMILES notation for N-(cyanomethyl)-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]methanesulfonamide?

The canonical SMILES for N-(cyanomethyl)-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]methanesulfonamide is CS(=O)(=O)N(CC#N)c1ccc(C(F)(F)C(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1.

What is the InChIKey of N-(cyanomethyl)-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]methanesulfonamide?

The InChIKey is VCUIFQGBPXHCAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F5N6O3S2/c1-39(36,37)34(7-6-29)16-4-2-15(3-5-16)23(27,28)21(35)33-10-8-32(9-11-33)19-18-12-17(13-22(24,25)26)38-20(18)31-14-30-19/h2-5,12,14H,7-11,13H2,1H3.

What are the key properties of N-(cyanomethyl)-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]methanesulfonamide?

N-(cyanomethyl)-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]methanesulfonamide has a molecular weight of 588.58 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyanomethyl)-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]methanesulfonamide is sourced from PubChem (CID 90453179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).