4-[[(1S,2S,4S)-2-[bis(trideuteriomethyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;formic acid

C26H28ClF4N5O4S — CID 139433682

About 4-[[(1S,2S,4S)-2-[bis(trideuteriomethyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;formic acid

4-[[(1S,2S,4S)-2-[bis(trideuteriomethyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;formic acid (PubChem CID 139433682) has the molecular formula C26H28ClF4N5O4S and a molecular weight of 624.09 g/mol. Its IUPAC name is 4-[[(1S,2S,4S)-2-[bis(trideuteriomethyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;formic acid.

Molecular Properties

• Compound Name: 4-[[(1S,2S,4S)-2-[bis(trideuteriomethyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;formic acid
• PubChem CID: 139433682
• Molecular Formula: C26H28ClF4N5O4S
• Molecular Weight: 624.09 g/mol
• Exact Mass: 623.19
• IUPAC Name: 4-[[(1S,2S,4S)-2-[bis(trideuteriomethyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;formic acid
• SMILES: O=CO.[2H]C([2H])([2H])N([C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl)C([2H])([2H])[2H]
• InChI: InChI=1S/C25H26ClF4N5O2S.CH2O2/c1-35(2)22-11-16(15-4-3-5-17(10-15)25(28,29)30)6-7-20(22)33-21-13-19(27)23(12-18(21)26)38(36,37)34-24-8-9-31-14-32-24;2-1-3/h3-5,8-10,12-14,16,20,22,33H,6-7,11H2,1-2H3,(H,31,32,34);1H,(H,2,3)/t16-,20-,22-;/m0./s1/i1D3,2D3
• InChIKey: SNBXBFQHLKKREI-LRPZYMNZSA-N
• XLogP: 5.47
• TPSA: 124.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.09
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,2S,4S)-2-[bis(trideuteriomethyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;formic acid?

The IUPAC name of 4-[[(1S,2S,4S)-2-[bis(trideuteriomethyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;formic acid (CID 139433682) is 4-[[(1S,2S,4S)-2-[bis(trideuteriomethyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;formic acid.

What is the SMILES notation for 4-[[(1S,2S,4S)-2-[bis(trideuteriomethyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;formic acid?

The canonical SMILES for 4-[[(1S,2S,4S)-2-[bis(trideuteriomethyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;formic acid is O=CO.[2H]C([2H])([2H])N([C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl)C([2H])([2H])[2H].

What is the InChIKey of 4-[[(1S,2S,4S)-2-[bis(trideuteriomethyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;formic acid?

The InChIKey is SNBXBFQHLKKREI-LRPZYMNZSA-N. The full InChI is InChI=1S/C25H26ClF4N5O2S.CH2O2/c1-35(2)22-11-16(15-4-3-5-17(10-15)25(28,29)30)6-7-20(22)33-21-13-19(27)23(12-18(21)26)38(36,37)34-24-8-9-31-14-32-24;2-1-3/h3-5,8-10,12-14,16,20,22,33H,6-7,11H2,1-2H3,(H,31,32,34);1H,(H,2,3)/t16-,20-,22-;/m0./s1/i1D3,2D3;.

What are the key properties of 4-[[(1S,2S,4S)-2-[bis(trideuteriomethyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;formic acid?

4-[[(1S,2S,4S)-2-[bis(trideuteriomethyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;formic acid has a molecular weight of 624.09 g/mol, XLogP of 5.47, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1S,2S,4S)-2-[bis(trideuteriomethyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;formic acid is sourced from PubChem (CID 139433682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).