2-fluoro-4-[(3R)-3-[methyl-(1-methylazetidin-3-yl)amino]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide

C29H34F4N6O2S — CID 167488435

About 2-fluoro-4-[(3R)-3-[methyl-(1-methylazetidin-3-yl)amino]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide

2-fluoro-4-[(3R)-3-[methyl-(1-methylazetidin-3-yl)amino]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 167488435) has the molecular formula C29H34F4N6O2S and a molecular weight of 606.69 g/mol. Its IUPAC name is 2-fluoro-4-[(3R)-3-[methyl-(1-methylazetidin-3-yl)amino]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

• Compound Name: 2-fluoro-4-[(3R)-3-[methyl-(1-methylazetidin-3-yl)amino]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
• PubChem CID: 167488435
• Molecular Formula: C29H34F4N6O2S
• Molecular Weight: 606.69 g/mol
• Exact Mass: 606.24
• IUPAC Name: 2-fluoro-4-[(3R)-3-[methyl-(1-methylazetidin-3-yl)amino]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
• SMILES: CN1CC(N(C)[C@]2(CCc3cccc(C(F)(F)F)c3)CCCN(c3ccc(S(=O)(=O)Nc4ccncn4)c(F)c3)C2)C1
• InChI: InChI=1S/C29H34F4N6O2S/c1-37-17-24(18-37)38(2)28(12-9-21-5-3-6-22(15-21)29(31,32)33)11-4-14-39(19-28)23-7-8-26(25(30)16-23)42(40,41)36-27-10-13-34-20-35-27/h3,5-8,10,13,15-16,20,24H,4,9,11-12,14,17-19H2,1-2H3,(H,34,35,36)/t28-/m0/s1
• InChIKey: ZYHPJLSELZEDSD-NDEPHWFRSA-N
• XLogP: 4.65
• TPSA: 81.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.69
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(3R)-3-[methyl-(1-methylazetidin-3-yl)amino]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide?

The IUPAC name of 2-fluoro-4-[(3R)-3-[methyl-(1-methylazetidin-3-yl)amino]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide (CID 167488435) is 2-fluoro-4-[(3R)-3-[methyl-(1-methylazetidin-3-yl)amino]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide.

What is the SMILES notation for 2-fluoro-4-[(3R)-3-[methyl-(1-methylazetidin-3-yl)amino]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide?

The canonical SMILES for 2-fluoro-4-[(3R)-3-[methyl-(1-methylazetidin-3-yl)amino]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide is CN1CC(N(C)[C@]2(CCc3cccc(C(F)(F)F)c3)CCCN(c3ccc(S(=O)(=O)Nc4ccncn4)c(F)c3)C2)C1.

What is the InChIKey of 2-fluoro-4-[(3R)-3-[methyl-(1-methylazetidin-3-yl)amino]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide?

The InChIKey is ZYHPJLSELZEDSD-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H34F4N6O2S/c1-37-17-24(18-37)38(2)28(12-9-21-5-3-6-22(15-21)29(31,32)33)11-4-14-39(19-28)23-7-8-26(25(30)16-23)42(40,41)36-27-10-13-34-20-35-27/h3,5-8,10,13,15-16,20,24H,4,9,11-12,14,17-19H2,1-2H3,(H,34,35,36)/t28-/m0/s1.

What are the key properties of 2-fluoro-4-[(3R)-3-[methyl-(1-methylazetidin-3-yl)amino]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide?

2-fluoro-4-[(3R)-3-[methyl-(1-methylazetidin-3-yl)amino]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 606.69 g/mol, XLogP of 4.65, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-4-[(3R)-3-[methyl-(1-methylazetidin-3-yl)amino]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 167488435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).