I6Q

N~1~-[(1R,2R)-5-{[(3R)-3-aminopyrrolidin-1-yl]methyl}-2-(carbamimidamidomethyl)-2,3-dihydro-1H-inden-1-yl]-N~2~-(4-chloro-3-fluorophenyl)ethanediamide

Created: 2022-01-18
Last modified:  2023-01-25

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Chemical Details

Formal Charge0
Atom Count64
Chiral Atom Count3
Bond Count67
Aromatic Bond Count12
2D diagram of I6Q
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Chemical Component Summary

NameN~1~-[(1R,2R)-5-{[(3R)-3-aminopyrrolidin-1-yl]methyl}-2-(carbamimidamidomethyl)-2,3-dihydro-1H-inden-1-yl]-N~2~-(4-chloro-3-fluorophenyl)ethanediamide
Systematic Name (OpenEye OEToolkits)~{N}'-[(1~{R},2~{R})-5-[[(3~{R})-3-azanylpyrrolidin-1-yl]methyl]-2-(carbamimidamidomethyl)-2,3-dihydro-1~{H}-inden-1-yl]-~{N}-(4-chloranyl-3-fluoranyl-phenyl)ethanediamide
FormulaC24 H29 Cl F N7 O2
Molecular Weight501.984
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01Clc1ccc(cc1F)NC(=O)C(=O)NC1c2ccc(cc2CC1CNC(=N)N)CN1CCC(N)C1
SMILESCACTVS3.385N[CH]1CCN(C1)Cc2ccc3[CH](NC(=O)C(=O)Nc4ccc(Cl)c(F)c4)[CH](CNC(N)=N)Cc3c2
SMILESOpenEye OEToolkits2.0.7c1cc2c(cc1CN3CCC(C3)N)CC(C2NC(=O)C(=O)Nc4ccc(c(c4)F)Cl)CNC(=N)N
Canonical SMILESCACTVS3.385 N[C@@H]1CCN(C1)Cc2ccc3[C@H](NC(=O)C(=O)Nc4ccc(Cl)c(F)c4)[C@@H](CNC(N)=N)Cc3c2
Canonical SMILESOpenEye OEToolkits2.0.7 [H]/N=C(\N)/NC[C@H]1Cc2cc(ccc2[C@@H]1NC(=O)C(=O)Nc3ccc(c(c3)F)Cl)CN4CC[C@H](C4)N
InChIInChI1.03 InChI=1S/C24H29ClFN7O2/c25-19-4-2-17(9-20(19)26)31-22(34)23(35)32-21-15(10-30-24(28)29)8-14-7-13(1-3-18(14)21)11-33-6-5-16(27)12-33/h1-4,7,9,15-16,21H,5-6,8,10-12,27H2,(H,31,34)(H,32,35)(H4,28,29,30)/t15-,16-,21-/m1/s1
InChIKeyInChI1.03 UJGBLAVDKVSVBC-WHSLLNHNSA-N

Related Resource References

Resource NameReference
PubChem 166451586