[2-[[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-methylamino]-1-(dimethylamino)-2-oxoethyl] formate

C29H31ClF4N6O5S — CID 139433584

IUPAC[2-[[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-methylamino]-1-(dimethylamino)-2-oxoethyl] formate
SMILESCN(C)C(OC=O)C(=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
InChIInChI=1S/C29H31ClF4N6O5S/c1-39(2)28(45-16-41)27(42)40(3)24-12-18(17-5-4-6-19(11-17)29(32,33)34)7-8-22(24)37-23-14-21(31)25(13-20(23)30)46(43,44)38-26-9-10-35-15-36-26/h4-6,9-11,13-16,18,22,24,28,37H,7-8,12H2,1-3H3,(H,35,36,38)/t18-,22-,24-,28?/m0/s1
InChIKeyWKHJJASPLIEUJR-YXDFQSSISA-N
MW687.12 g/mol
LogP4.72
Rot. Bonds11

About [2-[[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-methylamino]-1-(dimethylamino)-2-oxoethyl] formate

[2-[[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-methylamino]-1-(dimethylamino)-2-oxoethyl] formate (PubChem CID 139433584) has the molecular formula C29H31ClF4N6O5S and a molecular weight of 687.12 g/mol. Its IUPAC name is [2-[[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-methylamino]-1-(dimethylamino)-2-oxoethyl] formate.

Molecular Properties

Compound Name[2-[[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-methylamino]-1-(dimethylamino)-2-oxoethyl] formate
PubChem CID139433584
Molecular FormulaC29H31ClF4N6O5S
Molecular Weight687.12 g/mol
Exact Mass686.17
IUPAC Name[2-[[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-methylamino]-1-(dimethylamino)-2-oxoethyl] formate
SMILESCN(C)C(OC=O)C(=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
InChIInChI=1S/C29H31ClF4N6O5S/c1-39(2)28(45-16-41)27(42)40(3)24-12-18(17-5-4-6-19(11-17)29(32,33)34)7-8-22(24)37-23-14-21(31)25(13-20(23)30)46(43,44)38-26-9-10-35-15-36-26/h4-6,9-11,13-16,18,22,24,28,37H,7-8,12H2,1-3H3,(H,35,36,38)/t18-,22-,24-,28?/m0/s1
InChIKeyWKHJJASPLIEUJR-YXDFQSSISA-N
XLogP4.72
TPSA133.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500687.12
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [2-[[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-methylamino]-1-(dimethylamino)-2-oxoethyl] formate with MolForge

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Related Compounds

N-[(2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-2-(dimethylamino)-N-methylacetamide
CID 139444112
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
N-[(5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-2-(dimethylamino)acetamide
CID 139448329
5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;formic acid
CID 139433526
[[(1S,2S,5S)-2-[5-fluoro-2-hydroxy-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-methylamino]methyl formate
CID 146525547
5-bromo-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
CID 134429693
5-chloro-2-fluoro-4-[(1S,2S,4S)-2-[methyl-[2-(methylamino)ethyl]amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide;formic acid
CID 139433750
4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;formic acid
CID 146472107
4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
CID 134429696
(1S,2S,4R)-2-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;formic acid
CID 159363255
(1S,2S,4S)-2-N-[2-chloro-5-fluoro-4-(pyrimidin-4-ylmethylsulfonyl)phenyl]-1-N,1-N-dimethyl-4-[3-(trifluoromethyl)phenyl]cyclohexane-1,2-diamine;formic acid
CID 159363256
5-chloro-4-[[(2S,4R)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
CID 148761115

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-methylamino]-1-(dimethylamino)-2-oxoethyl] formate?
The IUPAC name of [2-[[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-methylamino]-1-(dimethylamino)-2-oxoethyl] formate (CID 139433584) is [2-[[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-methylamino]-1-(dimethylamino)-2-oxoethyl] formate.
What is the SMILES notation for [2-[[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-methylamino]-1-(dimethylamino)-2-oxoethyl] formate?
The canonical SMILES for [2-[[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-methylamino]-1-(dimethylamino)-2-oxoethyl] formate is CN(C)C(OC=O)C(=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.
What is the InChIKey of [2-[[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-methylamino]-1-(dimethylamino)-2-oxoethyl] formate?
The InChIKey is WKHJJASPLIEUJR-YXDFQSSISA-N. The full InChI is InChI=1S/C29H31ClF4N6O5S/c1-39(2)28(45-16-41)27(42)40(3)24-12-18(17-5-4-6-19(11-17)29(32,33)34)7-8-22(24)37-23-14-21(31)25(13-20(23)30)46(43,44)38-26-9-10-35-15-36-26/h4-6,9-11,13-16,18,22,24,28,37H,7-8,12H2,1-3H3,(H,35,36,38)/t18-,22-,24-,28?/m0/s1.
What are the key properties of [2-[[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-methylamino]-1-(dimethylamino)-2-oxoethyl] formate?
[2-[[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-methylamino]-1-(dimethylamino)-2-oxoethyl] formate has a molecular weight of 687.12 g/mol, XLogP of 4.72, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-methylamino]-1-(dimethylamino)-2-oxoethyl] formate is sourced from PubChem (CID 139433584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).