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

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

4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;formic acid (PubChem CID 146472107) has the molecular formula C26H29F4N5O4S and a molecular weight of 583.61 g/mol. Its IUPAC name is 4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;formic acid.

Molecular Properties

Compound Name	4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;formic acid
PubChem CID	146472107
Molecular Formula	C26H29F4N5O4S
Molecular Weight	583.61 g/mol
Exact Mass	583.19
IUPAC Name	4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;formic acid
SMILES	CN(C)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Nc1ccc(S(=O)(=O)Nc2ccncn2)c(F)c1.O=CO
InChI	InChI=1S/C25H27F4N5O2S.CH2O2/c1-34(2)22-13-17(16-4-3-5-18(12-16)25(27,28)29)6-8-21(22)32-19-7-9-23(20(26)14-19)37(35,36)33-24-10-11-30-15-31-24;2-1-3/h3-5,7,9-12,14-15,17,21-22,32H,6,8,13H2,1-2H3,(H,30,31,33);1H,(H,2,3)/t17-,21-,22-;/m0./s1
InChIKey	QSZFEFUPVJRXBJ-JKVLGAQCSA-N
XLogP	4.81
TPSA	124.52 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.61
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;formic acid (CID 146472107) is 4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;formic acid.

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

The canonical SMILES for 4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;formic acid is CN(C)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Nc1ccc(S(=O)(=O)Nc2ccncn2)c(F)c1.O=CO.

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

The InChIKey is QSZFEFUPVJRXBJ-JKVLGAQCSA-N. The full InChI is InChI=1S/C25H27F4N5O2S.CH2O2/c1-34(2)22-13-17(16-4-3-5-18(12-16)25(27,28)29)6-8-21(22)32-19-7-9-23(20(26)14-19)37(35,36)33-24-10-11-30-15-31-24;2-1-3/h3-5,7,9-12,14-15,17,21-22,32H,6,8,13H2,1-2H3,(H,30,31,33);1H,(H,2,3)/t17-,21-,22-;/m0./s1.

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

4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;formic acid has a molecular weight of 583.61 g/mol, XLogP of 4.81, 7 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-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;formic acid is sourced from PubChem (CID 146472107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).