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

C26H28ClF4N5O5S — CID 139433608

IUPAC5-chloro-4-[[(1S,2S,4R)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;formic acid
SMILESCN(C)[C@H]1C[C@@](O)(c2cccc(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl.O=CO
InChIInChI=1S/C25H26ClF4N5O3S.CH2O2/c1-35(2)21-13-24(36,15-4-3-5-16(10-15)25(28,29)30)8-6-19(21)33-20-12-18(27)22(11-17(20)26)39(37,38)34-23-7-9-31-14-32-23;2-1-3/h3-5,7,9-12,14,19,21,33,36H,6,8,13H2,1-2H3,(H,31,32,34);1H,(H,2,3)/t19-,21-,24+;/m0./s1
InChIKeyJQPYDKPMWHULNJ-FKXUWVMKSA-N
MW634.05 g/mol
LogP4.57
Rot. Bonds7

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

5-chloro-4-[[(1S,2S,4R)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;formic acid (PubChem CID 139433608) has the molecular formula C26H28ClF4N5O5S and a molecular weight of 634.05 g/mol. Its IUPAC name is 5-chloro-4-[[(1S,2S,4R)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;formic acid.

Molecular Properties

Compound Name5-chloro-4-[[(1S,2S,4R)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;formic acid
PubChem CID139433608
Molecular FormulaC26H28ClF4N5O5S
Molecular Weight634.05 g/mol
Exact Mass633.14
IUPAC Name5-chloro-4-[[(1S,2S,4R)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;formic acid
SMILESCN(C)[C@H]1C[C@@](O)(c2cccc(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl.O=CO
InChIInChI=1S/C25H26ClF4N5O3S.CH2O2/c1-35(2)21-13-24(36,15-4-3-5-16(10-15)25(28,29)30)8-6-19(21)33-20-12-18(27)22(11-17(20)26)39(37,38)34-23-7-9-31-14-32-23;2-1-3/h3-5,7,9-12,14,19,21,33,36H,6,8,13H2,1-2H3,(H,31,32,34);1H,(H,2,3)/t19-,21-,24+;/m0./s1
InChIKeyJQPYDKPMWHULNJ-FKXUWVMKSA-N
XLogP4.57
TPSA144.75 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.05
LogP ≤ 54.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[(1S,2S,4R)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;formic acid?
The IUPAC name of 5-chloro-4-[[(1S,2S,4R)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;formic acid (CID 139433608) is 5-chloro-4-[[(1S,2S,4R)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;formic acid.
What is the SMILES notation for 5-chloro-4-[[(1S,2S,4R)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;formic acid?
The canonical SMILES for 5-chloro-4-[[(1S,2S,4R)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;formic acid is CN(C)[C@H]1C[C@@](O)(c2cccc(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl.O=CO.
What is the InChIKey of 5-chloro-4-[[(1S,2S,4R)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;formic acid?
The InChIKey is JQPYDKPMWHULNJ-FKXUWVMKSA-N. The full InChI is InChI=1S/C25H26ClF4N5O3S.CH2O2/c1-35(2)21-13-24(36,15-4-3-5-16(10-15)25(28,29)30)8-6-19(21)33-20-12-18(27)22(11-17(20)26)39(37,38)34-23-7-9-31-14-32-23;2-1-3/h3-5,7,9-12,14,19,21,33,36H,6,8,13H2,1-2H3,(H,31,32,34);1H,(H,2,3)/t19-,21-,24+;/m0./s1.
What are the key properties of 5-chloro-4-[[(1S,2S,4R)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;formic acid?
5-chloro-4-[[(1S,2S,4R)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;formic acid has a molecular weight of 634.05 g/mol, XLogP of 4.57, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[(1S,2S,4R)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;formic acid is sourced from PubChem (CID 139433608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).