X3Y

4-(4-{[(2-chloro-6-fluorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-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 Count44
Chiral Atom Count0
Bond Count47
Aromatic Bond Count16
2D diagram of X3Y
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Chemical Component Summary

Name4-(4-{[(2-chloro-6-fluorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-N-(oxetan-3-yl)thiophene-2-carboxamide
Systematic Name (OpenEye OEToolkits)4-[4-[(2-chloranyl-6-fluoranyl-phenyl)carbamoylamino]pyrazol-1-yl]-~{N}-(oxetan-3-yl)thiophene-2-carboxamide
FormulaC18 H15 Cl F N5 O3 S
Molecular Weight435.86
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c4(n2ncc(NC(Nc1c(F)cccc1Cl)=O)c2)cc(C(NC3COC3)=O)sc4
SMILESCACTVS3.385Fc1cccc(Cl)c1NC(=O)Nc2cnn(c2)c3csc(c3)C(=O)NC4COC4
SMILESOpenEye OEToolkits2.0.7c1cc(c(c(c1)Cl)NC(=O)Nc2cnn(c2)c3cc(sc3)C(=O)NC4COC4)F
Canonical SMILESCACTVS3.385 Fc1cccc(Cl)c1NC(=O)Nc2cnn(c2)c3csc(c3)C(=O)NC4COC4
Canonical SMILESOpenEye OEToolkits2.0.7 c1cc(c(c(c1)Cl)NC(=O)Nc2cnn(c2)c3cc(sc3)C(=O)NC4COC4)F
InChIInChI1.03 InChI=1S/C18H15ClFN5O3S/c19-13-2-1-3-14(20)16(13)24-18(27)23-10-5-21-25(6-10)12-4-15(29-9-12)17(26)22-11-7-28-8-11/h1-6,9,11H,7-8H2,(H,22,26)(H2,23,24,27)
InChIKeyInChI1.03 ANCCTLHKRLRSAF-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 155803726