RXI

(6~{S})-7-[4-(cyclopropylcarbamoylamino)phenyl]carbonyl-3-methyl-6,8-dihydro-5~{H}-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid

Created: 2022-06-23
Last modified:  2022-07-11

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Chemical Details

Formal Charge0
Atom Count48
Chiral Atom Count1
Bond Count51
Aromatic Bond Count11
2D diagram of RXI
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Chemical Component Summary

Name(6~{S})-7-[4-(cyclopropylcarbamoylamino)phenyl]carbonyl-3-methyl-6,8-dihydro-5~{H}-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid
Systematic Name (OpenEye OEToolkits)(6~{S})-7-[4-(cyclopropylcarbamoylamino)phenyl]carbonyl-3-methyl-6,8-dihydro-5~{H}-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid
FormulaC18 H20 N6 O4
Molecular Weight384.389
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(NC1CC1)Nc1ccc(cc1)C(=O)N1Cc2nnc(C)n2CC1C(=O)O
SMILESCACTVS3.385Cc1nnc2CN([CH](Cn12)C(O)=O)C(=O)c3ccc(NC(=O)NC4CC4)cc3
SMILESOpenEye OEToolkits2.0.7Cc1nnc2n1CC(N(C2)C(=O)c3ccc(cc3)NC(=O)NC4CC4)C(=O)O
Canonical SMILESCACTVS3.385 Cc1nnc2CN([C@@H](Cn12)C(O)=O)C(=O)c3ccc(NC(=O)NC4CC4)cc3
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1nnc2n1C[C@H](N(C2)C(=O)c3ccc(cc3)NC(=O)NC4CC4)C(=O)O
InChIInChI1.06 InChI=1S/C18H20N6O4/c1-10-21-22-15-9-24(14(17(26)27)8-23(10)15)16(25)11-2-4-12(5-3-11)19-18(28)20-13-6-7-13/h2-5,13-14H,6-9H2,1H3,(H,26,27)(H2,19,20,28)/t14-/m0/s1
InChIKeyInChI1.06 NVNVGIHHTGVADY-AWEZNQCLSA-N

Related Resource References

Resource NameReference
PubChem 164513211