I6M

N~1~-[(1R,2R)-2-(carbamimidamidomethyl)-5-{[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}-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 Count66
Chiral Atom Count3
Bond Count69
Aromatic Bond Count12
2D diagram of I6M
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Chemical Component Summary

NameN~1~-[(1R,2R)-2-(carbamimidamidomethyl)-5-{[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}-2,3-dihydro-1H-inden-1-yl]-N~2~-(4-chloro-3-fluorophenyl)ethanediamide
Systematic Name (OpenEye OEToolkits)~{N}'-[(1~{R},2~{R})-2-(carbamimidamidomethyl)-5-[[(2~{R})-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2,3-dihydro-1~{H}-inden-1-yl]-~{N}-(4-chloranyl-3-fluoranyl-phenyl)ethanediamide
FormulaC25 H30 Cl F N6 O3
Molecular Weight516.996
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01Clc1ccc(cc1F)NC(=O)C(=O)NC1c2ccc(cc2CC1CNC(=N)N)CN1CCCC1CO
SMILESCACTVS3.385NC(=N)NC[CH]1Cc2cc(CN3CCC[CH]3CO)ccc2[CH]1NC(=O)C(=O)Nc4ccc(Cl)c(F)c4
SMILESOpenEye OEToolkits2.0.7c1cc2c(cc1CN3CCCC3CO)CC(C2NC(=O)C(=O)Nc4ccc(c(c4)F)Cl)CNC(=N)N
Canonical SMILESCACTVS3.385 NC(=N)NC[C@H]1Cc2cc(CN3CCC[C@@H]3CO)ccc2[C@@H]1NC(=O)C(=O)Nc4ccc(Cl)c(F)c4
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)CN4CCC[C@@H]4CO
InChIInChI1.03 InChI=1S/C25H30ClFN6O3/c26-20-6-4-17(10-21(20)27)31-23(35)24(36)32-22-16(11-30-25(28)29)9-15-8-14(3-5-19(15)22)12-33-7-1-2-18(33)13-34/h3-6,8,10,16,18,22,34H,1-2,7,9,11-13H2,(H,31,35)(H,32,36)(H4,28,29,30)/t16-,18-,22-/m1/s1
InChIKeyInChI1.03 PDHLMXYSEXYAHU-RADWXHQJSA-N

Related Resource References

Resource NameReference
PubChem 166451587