YBO

(2P)-2-{5-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-1H-pyrazol-1-yl}-1,3-thiazole-4-carboxylic acid

Created: 2023-01-23
Last modified:  2024-01-24

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Chemical Details

Formal Charge0
Atom Count56
Chiral Atom Count0
Bond Count60
Aromatic Bond Count22
2D diagram of YBO
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Chemical Component Summary

Name(2P)-2-{5-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-1H-pyrazol-1-yl}-1,3-thiazole-4-carboxylic acid
Systematic Name (OpenEye OEToolkits)2-[5-(cyclopropylmethyl)-4-[(3-fluoranyl-4-sulfamoyl-phenyl)methyl]-3-(4-fluorophenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
FormulaC24 H20 F2 N4 O4 S2
Molecular Weight530.567
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01NS(=O)(=O)c1ccc(cc1F)Cc1c(nn(c2nc(cs2)C(=O)O)c1CC1CC1)c1ccc(F)cc1
SMILESCACTVS3.385N[S](=O)(=O)c1ccc(Cc2c(CC3CC3)n(nc2c4ccc(F)cc4)c5scc(n5)C(O)=O)cc1F
SMILESOpenEye OEToolkits2.0.7c1cc(ccc1c2c(c(n(n2)c3nc(cs3)C(=O)O)CC4CC4)Cc5ccc(c(c5)F)S(=O)(=O)N)F
Canonical SMILESCACTVS3.385 N[S](=O)(=O)c1ccc(Cc2c(CC3CC3)n(nc2c4ccc(F)cc4)c5scc(n5)C(O)=O)cc1F
Canonical SMILESOpenEye OEToolkits2.0.7 c1cc(ccc1c2c(c(n(n2)c3nc(cs3)C(=O)O)CC4CC4)Cc5ccc(c(c5)F)S(=O)(=O)N)F
InChIInChI1.06 InChI=1S/C24H20F2N4O4S2/c25-16-6-4-15(5-7-16)22-17(9-14-3-8-21(18(26)10-14)36(27,33)34)20(11-13-1-2-13)30(29-22)24-28-19(12-35-24)23(31)32/h3-8,10,12-13H,1-2,9,11H2,(H,31,32)(H2,27,33,34)
InChIKeyInChI1.06 XAHAUTPHLZAEKK-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 162358463