39F

trans-N-{(1S)-1-[4-(3-amino-2H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl}-4-(aminomethyl)cyclohexane-1-carboxamide

Created: 2014-07-11
Last modified:  2017-11-16

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Chemical Details

Formal Charge0
Atom Count65
Chiral Atom Count1
Bond Count69
Aromatic Bond Count21
2D diagram of 39F
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Chemical Component Summary

Nametrans-N-{(1S)-1-[4-(3-amino-2H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl}-4-(aminomethyl)cyclohexane-1-carboxamide
Systematic Name (OpenEye OEToolkits)4-(aminomethyl)-~{N}-[(1~{S})-1-[4-(3-azanyl-2~{H}-indazol-6-yl)-5-chloranyl-1~{H}-imidazol-2-yl]-2-phenyl-ethyl]cyclohexane-1-carboxamide
FormulaC26 H30 Cl N7 O
Molecular Weight492.016
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01c3(nc(C(Cc1ccccc1)NC(=O)C2CCC(CC2)CN)nc3Cl)c4ccc5c(c4)nnc5N
SMILESCACTVS3.385NC[CH]1CC[CH](CC1)C(=O)N[CH](Cc2ccccc2)c3[nH]c(Cl)c(n3)c4ccc5c(N)[nH]nc5c4
SMILESOpenEye OEToolkits2.0.6c1ccc(cc1)CC(c2[nH]c(c(n2)c3ccc4c(c3)n[nH]c4N)Cl)NC(=O)C5CCC(CC5)CN
Canonical SMILESCACTVS3.385 NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc2ccccc2)c3[nH]c(Cl)c(n3)c4ccc5c(N)[nH]nc5c4
Canonical SMILESOpenEye OEToolkits2.0.6 c1ccc(cc1)C[C@@H](c2[nH]c(c(n2)c3ccc4c(c3)n[nH]c4N)Cl)NC(=O)C5CCC(CC5)CN
InChIInChI1.03 InChI=1S/C26H30ClN7O/c27-23-22(18-10-11-19-20(13-18)33-34-24(19)29)31-25(32-23)21(12-15-4-2-1-3-5-15)30-26(35)17-8-6-16(14-28)7-9-17/h1-5,10-11,13,16-17,21H,6-9,12,14,28H2,(H,30,35)(H,31,32)(H3,29,33,34)/t16-,17-,21-/m0/s1
InChIKeyInChI1.03 IOLSRAXZCKDSPO-FIKGOQFSSA-N