N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-2-(dimethylamino)-N-methylacetamide;formic acid

C29H33ClF4N6O5S — CID 139433581

IUPACN-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-2-(dimethylamino)-N-methylacetamide;formic acid
SMILESCN(C)CC(=O)N(C)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl.O=CO
InChIInChI=1S/C28H31ClF4N6O3S.CH2O2/c1-38(2)15-27(40)39(3)24-12-18(17-5-4-6-19(11-17)28(31,32)33)7-8-22(24)36-23-14-21(30)25(13-20(23)29)43(41,42)37-26-9-10-34-16-35-26;2-1-3/h4-6,9-11,13-14,16,18,22,24,36H,7-8,12,15H2,1-3H3,(H,34,35,37);1H,(H,2,3)/t18-,22-,24-;/m0./s1
InChIKeyUFESGZPUAXAAAA-SZGFDNETSA-N
MW689.13 g/mol
LogP4.93
Rot. Bonds9

About N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-2-(dimethylamino)-N-methylacetamide;formic acid

N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-2-(dimethylamino)-N-methylacetamide;formic acid (PubChem CID 139433581) has the molecular formula C29H33ClF4N6O5S and a molecular weight of 689.13 g/mol. Its IUPAC name is N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-2-(dimethylamino)-N-methylacetamide;formic acid.

Molecular Properties

Compound NameN-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-2-(dimethylamino)-N-methylacetamide;formic acid
PubChem CID139433581
Molecular FormulaC29H33ClF4N6O5S
Molecular Weight689.13 g/mol
Exact Mass688.19
IUPAC NameN-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-2-(dimethylamino)-N-methylacetamide;formic acid
SMILESCN(C)CC(=O)N(C)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl.O=CO
InChIInChI=1S/C28H31ClF4N6O3S.CH2O2/c1-38(2)15-27(40)39(3)24-12-18(17-5-4-6-19(11-17)28(31,32)33)7-8-22(24)36-23-14-21(30)25(13-20(23)29)43(41,42)37-26-9-10-34-16-35-26;2-1-3/h4-6,9-11,13-14,16,18,22,24,36H,7-8,12,15H2,1-3H3,(H,34,35,37);1H,(H,2,3)/t18-,22-,24-;/m0./s1
InChIKeyUFESGZPUAXAAAA-SZGFDNETSA-N
XLogP4.93
TPSA144.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500689.13
LogP ≤ 54.93
H-Bond Donors ≤ 53
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 N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-2-(dimethylamino)-N-methylacetamide;formic acid?
The IUPAC name of N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-2-(dimethylamino)-N-methylacetamide;formic acid (CID 139433581) is N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-2-(dimethylamino)-N-methylacetamide;formic acid.
What is the SMILES notation for N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-2-(dimethylamino)-N-methylacetamide;formic acid?
The canonical SMILES for N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-2-(dimethylamino)-N-methylacetamide;formic acid is CN(C)CC(=O)N(C)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl.O=CO.
What is the InChIKey of N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-2-(dimethylamino)-N-methylacetamide;formic acid?
The InChIKey is UFESGZPUAXAAAA-SZGFDNETSA-N. The full InChI is InChI=1S/C28H31ClF4N6O3S.CH2O2/c1-38(2)15-27(40)39(3)24-12-18(17-5-4-6-19(11-17)28(31,32)33)7-8-22(24)36-23-14-21(30)25(13-20(23)29)43(41,42)37-26-9-10-34-16-35-26;2-1-3/h4-6,9-11,13-14,16,18,22,24,36H,7-8,12,15H2,1-3H3,(H,34,35,37);1H,(H,2,3)/t18-,22-,24-;/m0./s1.
What are the key properties of N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-2-(dimethylamino)-N-methylacetamide;formic acid?
N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-2-(dimethylamino)-N-methylacetamide;formic acid has a molecular weight of 689.13 g/mol, XLogP of 4.93, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-2-(dimethylamino)-N-methylacetamide;formic acid is sourced from PubChem (CID 139433581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).