YDT

N-[(5-fluoranyl-1-benzofuran-4-yl)methyl]-1,5-dimethyl-4-(1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-ylsulfonyl)pyrrole-2-carboxamide

Created: 2023-12-03
Last modified:  2024-10-23

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Chemical Details

Formal Charge0
Atom Count55
Chiral Atom Count0
Bond Count59
Aromatic Bond Count20
2D diagram of YDT
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Chemical Component Summary

NameN-[(5-fluoranyl-1-benzofuran-4-yl)methyl]-1,5-dimethyl-4-(1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-ylsulfonyl)pyrrole-2-carboxamide
Systematic Name (OpenEye OEToolkits)~{N}-[(5-fluoranyl-1-benzofuran-4-yl)methyl]-1,5-dimethyl-4-(1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-ylsulfonyl)pyrrole-2-carboxamide
FormulaC22 H22 F N5 O4 S
Molecular Weight471.505
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385Cn1c(C)c(cc1C(=O)NCc2c(F)ccc3occc23)[S](=O)(=O)N4CCc5[nH]ncc5C4
SMILESOpenEye OEToolkits2.0.7Cc1c(cc(n1C)C(=O)NCc2c3ccoc3ccc2F)S(=O)(=O)N4CCc5c(cn[nH]5)C4
Canonical SMILESCACTVS3.385 Cn1c(C)c(cc1C(=O)NCc2c(F)ccc3occc23)[S](=O)(=O)N4CCc5[nH]ncc5C4
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1c(cc(n1C)C(=O)NCc2c3ccoc3ccc2F)S(=O)(=O)N4CCc5c(cn[nH]5)C4
InChIInChI1.06 InChI=1S/C22H22FN5O4S/c1-13-21(33(30,31)28-7-5-18-14(12-28)10-25-26-18)9-19(27(13)2)22(29)24-11-16-15-6-8-32-20(15)4-3-17(16)23/h3-4,6,8-10H,5,7,11-12H2,1-2H3,(H,24,29)(H,25,26)
InChIKeyInChI1.06 YVXDXTXKLFZFOI-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 172055175