X3S

4-(4-{[(2-chloro-6-fluorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-5-methyl-N-(oxetan-3-yl)thiophene-2-carboxamide

Created:2020-11-24
Last modified:  2021-03-03

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Chemical Details

Formal Charge0
Atom Count47
Chiral Atom Count0
Bond Count50
Aromatic Bond Count16
2D diagram of X3S
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Chemical Component Summary

Name4-(4-{[(2-chloro-6-fluorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-5-methyl-N-(oxetan-3-yl)thiophene-2-carboxamide
Systematic Name (OpenEye OEToolkits)4-[4-[(2-chloranyl-6-fluoranyl-phenyl)carbamoylamino]pyrazol-1-yl]-5-methyl-~{N}-(oxetan-3-yl)thiophene-2-carboxamide
FormulaC19 H17 Cl F N5 O3 S
Molecular Weight449.886
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c1ccc(c(c1Cl)NC(Nc4cnn(c3cc(C(NC2COC2)=O)sc3C)c4)=O)F
SMILESCACTVS3.385Cc1sc(cc1n2cc(NC(=O)Nc3c(F)cccc3Cl)cn2)C(=O)NC4COC4
SMILESOpenEye OEToolkits2.0.7Cc1c(cc(s1)C(=O)NC2COC2)n3cc(cn3)NC(=O)Nc4c(cccc4Cl)F
Canonical SMILESCACTVS3.385 Cc1sc(cc1n2cc(NC(=O)Nc3c(F)cccc3Cl)cn2)C(=O)NC4COC4
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1c(cc(s1)C(=O)NC2COC2)n3cc(cn3)NC(=O)Nc4c(cccc4Cl)F
InChIInChI1.03 InChI=1S/C19H17ClFN5O3S/c1-10-15(5-16(30-10)18(27)23-12-8-29-9-12)26-7-11(6-22-26)24-19(28)25-17-13(20)3-2-4-14(17)21/h2-7,12H,8-9H2,1H3,(H,23,27)(H2,24,25,28)
InChIKeyInChI1.03 JRCVTCDIBTUNEL-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 155803725