N-[[2-(2-aminoethyl)-5-chlorophenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide;N-[[2-(2-aminoethyl)-5-chlorophenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetamide;N-[[2-(aminomethyl)phenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide;N-[[2-(aminomethyl)phenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetamide;N-[[5-chloro-2-(methylaminomethyl)phenyl]methyl]-2-[3-cyano-6-[[2,2-difluoro-2-(1-hydroxypyridin-1-ium-2-yl)ethyl]amino]-1-hydroxypyridin-1-ium-2-yl]acetamide;N-[[5-chloro-2-(methylaminomethyl)phenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide;N-[[5-chloro-2-(methylaminomethyl)phenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetamide;2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]-N-[[3-(1,2,4-triazol-1-yl)-2-pyridinyl]methyl]acetamide;2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]-N-[[3-(1,2,4-triazol-1-yl)-2-pyridinyl]methyl]acetamide

C212H203Cl5F18N60O15+6 — CID 157402185

IUPACN-[[2-(2-aminoethyl)-5-chlorophenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide;N-[[2-(2-aminoethyl)-5-chlorophenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetamide;N-[[2-(aminomethyl)phenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide;N-[[2-(aminomethyl)phenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetamide;N-[[5-chloro-2-(methylaminomethyl)phenyl]methyl]-2-[3-cyano-6-[[2,2-difluoro-2-(1-hydroxypyridin-1-ium-2-yl)ethyl]amino]-1-hydroxypyridin-1-ium-2-yl]acetamide;N-[[5-chloro-2-(methylaminomethyl)phenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide;N-[[5-chloro-2-(methylaminomethyl)phenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetamide;2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]-N-[[3-(1,2,4-triazol-1-yl)-2-pyridinyl]methyl]acetamide;2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]-N-[[3-(1,2,4-triazol-1-yl)-2-pyridinyl]methyl]acetamide
SMILESCNCc1ccc(Cl)cc1CNC(=O)Cc1c(C#N)ccc(NCC(F)(F)c2cccc[n+]2O)[n+]1O.CNCc1ccc(Cl)cc1CNC(=O)Cc1c(C#N)ccc(NCC(F)(F)c2ccccn2)[n+]1O.CNCc1ccc(Cl)cc1CNC(=O)Cc1nc(NCC(F)(F)c2ccccn2)ccc1C#N.N#Cc1ccc(NCC(F)(F)c2ccccn2)[n+](O)c1CC(=O)NCc1cc(Cl)ccc1CCN.N#Cc1ccc(NCC(F)(F)c2ccccn2)[n+](O)c1CC(=O)NCc1ccccc1CN.N#Cc1ccc(NCC(F)(F)c2ccccn2)[n+](O)c1CC(=O)NCc1ncccc1-n1cncn1.N#Cc1ccc(NCC(F)(F)c2ccccn2)nc1CC(=O)NCc1cc(Cl)ccc1CCN.N#Cc1ccc(NCC(F)(F)c2ccccn2)nc1CC(=O)NCc1ccccc1CN.N#Cc1ccc(NCC(F)(F)c2ccccn2)nc1CC(=O)NCc1ncccc1-n1cncn1
InChIInChI=1S/C24H23ClF2N6O3.2C24H23ClF2N6O2.2C24H23ClF2N6O.C23H19F2N9O2.C23H19F2N9O.C23H22F2N6O2.C23H22F2N6O/c1-29-13-17-5-7-19(25)10-18(17)14-30-23(34)11-20-16(12-28)6-8-22(33(20)36)31-15-24(26,27)21-4-2-3-9-32(21)35;1-29-13-17-5-7-19(25)10-18(17)14-31-23(34)11-20-16(12-28)6-8-22(33(20)35)32-15-24(26,27)21-4-2-3-9-30-21;25-19-6-4-16(8-9-28)18(11-19)14-31-23(34)12-20-17(13-29)5-7-22(33(20)35)32-15-24(26,27)21-3-1-2-10-30-21;1-29-13-17-5-7-19(25)10-18(17)14-31-23(34)11-20-16(12-28)6-8-22(33-20)32-15-24(26,27)21-4-2-3-9-30-21;25-19-6-4-16(8-9-28)18(11-19)14-31-23(34)12-20-17(13-29)5-7-22(33-20)32-15-24(26,27)21-3-1-2-10-30-21;24-23(25,20-5-1-2-8-29-20)13-31-21-7-6-16(11-26)19(34(21)36)10-22(35)30-12-17-18(4-3-9-28-17)33-15-27-14-32-33;24-23(25,20-5-1-2-8-29-20)13-31-21-7-6-16(11-26)17(33-21)10-22(35)30-12-18-19(4-3-9-28-18)34-15-27-14-32-34;24-23(25,20-7-3-4-10-28-20)15-30-21-9-8-17(13-27)19(31(21)33)11-22(32)29-14-18-6-2-1-5-16(18)12-26;24-23(25,20-7-3-4-10-28-20)15-30-21-9-8-17(13-27)19(31-21)11-22(32)29-14-18-6-2-1-5-16(18)12-26/h2-10,29,36H,11,13-15H2,1H3,(H-,30,34,35);2-10,29,35H,11,13-15H2,1H3,(H,31,34);1-7,10-11,35H,8-9,12,14-15,28H2,(H,31,34);2-10,29H,11,13-15H2,1H3,(H,31,34)(H,32,33);1-7,10-11H,8-9,12,14-15,28H2,(H,31,34)(H,32,33);1-9,14-15,36H,10,12-13H2,(H,30,35);1-9,14-15H,10,12-13H2,(H,30,35)(H,31,33);1-10,33H,11-12,14-15,26H2,(H,29,32);1-10H,11-12,14-15,26H2,(H,29,32)(H,30,31)/p+6
InChIKeyBDJMCOVIFMFPCB-UHFFFAOYSA-T
MW4350.59 g/mol
LogP23.77
Rot. Bonds86

About N-[[2-(2-aminoethyl)-5-chlorophenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide;N-[[2-(2-aminoethyl)-5-chlorophenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetamide;N-[[2-(aminomethyl)phenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide;N-[[2-(aminomethyl)phenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetamide;N-[[5-chloro-2-(methylaminomethyl)phenyl]methyl]-2-[3-cyano-6-[[2,2-difluoro-2-(1-hydroxypyridin-1-ium-2-yl)ethyl]amino]-1-hydroxypyridin-1-ium-2-yl]acetamide;N-[[5-chloro-2-(methylaminomethyl)phenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide;N-[[5-chloro-2-(methylaminomethyl)phenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetamide;2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]-N-[[3-(1,2,4-triazol-1-yl)-2-pyridinyl]methyl]acetamide;2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]-N-[[3-(1,2,4-triazol-1-yl)-2-pyridinyl]methyl]acetamide

N-[[2-(2-aminoethyl)-5-chlorophenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide;N-[[2-(2-aminoethyl)-5-chlorophenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetamide;N-[[2-(aminomethyl)phenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide;N-[[2-(aminomethyl)phenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetamide;N-[[5-chloro-2-(methylaminomethyl)phenyl]methyl]-2-[3-cyano-6-[[2,2-difluoro-2-(1-hydroxypyridin-1-ium-2-yl)ethyl]amino]-1-hydroxypyridin-1-ium-2-yl]acetamide;N-[[5-chloro-2-(methylaminomethyl)phenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide;N-[[5-chloro-2-(methylaminomethyl)phenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetamide;2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]-N-[[3-(1,2,4-triazol-1-yl)-2-pyridinyl]methyl]acetamide;2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]-N-[[3-(1,2,4-triazol-1-yl)-2-pyridinyl]methyl]acetamide (PubChem CID 157402185) has the molecular formula C212H203Cl5F18N60O15+6 and a molecular weight of 4350.59 g/mol. Its IUPAC name is N-[[2-(2-aminoethyl)-5-chlorophenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide;N-[[2-(2-aminoethyl)-5-chlorophenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetamide;N-[[2-(aminomethyl)phenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide;N-[[2-(aminomethyl)phenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetamide;N-[[5-chloro-2-(methylaminomethyl)phenyl]methyl]-2-[3-cyano-6-[[2,2-difluoro-2-(1-hydroxypyridin-1-ium-2-yl)ethyl]amino]-1-hydroxypyridin-1-ium-2-yl]acetamide;N-[[5-chloro-2-(methylaminomethyl)phenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide;N-[[5-chloro-2-(methylaminomethyl)phenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetamide;2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]-N-[[3-(1,2,4-triazol-1-yl)-2-pyridinyl]methyl]acetamide;2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]-N-[[3-(1,2,4-triazol-1-yl)-2-pyridinyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[2-(2-aminoethyl)-5-chlorophenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide;N-[[2-(2-aminoethyl)-5-chlorophenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetamide;N-[[2-(aminomethyl)phenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide;N-[[2-(aminomethyl)phenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetamide;N-[[5-chloro-2-(methylaminomethyl)phenyl]methyl]-2-[3-cyano-6-[[2,2-difluoro-2-(1-hydroxypyridin-1-ium-2-yl)ethyl]amino]-1-hydroxypyridin-1-ium-2-yl]acetamide;N-[[5-chloro-2-(methylaminomethyl)phenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide;N-[[5-chloro-2-(methylaminomethyl)phenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetamide;2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]-N-[[3-(1,2,4-triazol-1-yl)-2-pyridinyl]methyl]acetamide;2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]-N-[[3-(1,2,4-triazol-1-yl)-2-pyridinyl]methyl]acetamide
PubChem CID157402185
Molecular FormulaC212H203Cl5F18N60O15+6
Molecular Weight4350.59 g/mol
Exact Mass4345.51
IUPAC NameN-[[2-(2-aminoethyl)-5-chlorophenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide;N-[[2-(2-aminoethyl)-5-chlorophenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetamide;N-[[2-(aminomethyl)phenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide;N-[[2-(aminomethyl)phenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetamide;N-[[5-chloro-2-(methylaminomethyl)phenyl]methyl]-2-[3-cyano-6-[[2,2-difluoro-2-(1-hydroxypyridin-1-ium-2-yl)ethyl]amino]-1-hydroxypyridin-1-ium-2-yl]acetamide;N-[[5-chloro-2-(methylaminomethyl)phenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide;N-[[5-chloro-2-(methylaminomethyl)phenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetamide;2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]-N-[[3-(1,2,4-triazol-1-yl)-2-pyridinyl]methyl]acetamide;2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]-N-[[3-(1,2,4-triazol-1-yl)-2-pyridinyl]methyl]acetamide
SMILESCNCc1ccc(Cl)cc1CNC(=O)Cc1c(C#N)ccc(NCC(F)(F)c2cccc[n+]2O)[n+]1O.CNCc1ccc(Cl)cc1CNC(=O)Cc1c(C#N)ccc(NCC(F)(F)c2ccccn2)[n+]1O.CNCc1ccc(Cl)cc1CNC(=O)Cc1nc(NCC(F)(F)c2ccccn2)ccc1C#N.N#Cc1ccc(NCC(F)(F)c2ccccn2)[n+](O)c1CC(=O)NCc1cc(Cl)ccc1CCN.N#Cc1ccc(NCC(F)(F)c2ccccn2)[n+](O)c1CC(=O)NCc1ccccc1CN.N#Cc1ccc(NCC(F)(F)c2ccccn2)[n+](O)c1CC(=O)NCc1ncccc1-n1cncn1.N#Cc1ccc(NCC(F)(F)c2ccccn2)nc1CC(=O)NCc1cc(Cl)ccc1CCN.N#Cc1ccc(NCC(F)(F)c2ccccn2)nc1CC(=O)NCc1ccccc1CN.N#Cc1ccc(NCC(F)(F)c2ccccn2)nc1CC(=O)NCc1ncccc1-n1cncn1
InChIInChI=1S/C24H23ClF2N6O3.2C24H23ClF2N6O2.2C24H23ClF2N6O.C23H19F2N9O2.C23H19F2N9O.C23H22F2N6O2.C23H22F2N6O/c1-29-13-17-5-7-19(25)10-18(17)14-30-23(34)11-20-16(12-28)6-8-22(33(20)36)31-15-24(26,27)21-4-2-3-9-32(21)35;1-29-13-17-5-7-19(25)10-18(17)14-31-23(34)11-20-16(12-28)6-8-22(33(20)35)32-15-24(26,27)21-4-2-3-9-30-21;25-19-6-4-16(8-9-28)18(11-19)14-31-23(34)12-20-17(13-29)5-7-22(33(20)35)32-15-24(26,27)21-3-1-2-10-30-21;1-29-13-17-5-7-19(25)10-18(17)14-31-23(34)11-20-16(12-28)6-8-22(33-20)32-15-24(26,27)21-4-2-3-9-30-21;25-19-6-4-16(8-9-28)18(11-19)14-31-23(34)12-20-17(13-29)5-7-22(33-20)32-15-24(26,27)21-3-1-2-10-30-21;24-23(25,20-5-1-2-8-29-20)13-31-21-7-6-16(11-26)19(34(21)36)10-22(35)30-12-17-18(4-3-9-28-17)33-15-27-14-32-33;24-23(25,20-5-1-2-8-29-20)13-31-21-7-6-16(11-26)17(33-21)10-22(35)30-12-18-19(4-3-9-28-18)34-15-27-14-32-34;24-23(25,20-7-3-4-10-28-20)15-30-21-9-8-17(13-27)19(31(21)33)11-22(32)29-14-18-6-2-1-5-16(18)12-26;24-23(25,20-7-3-4-10-28-20)15-30-21-9-8-17(13-27)19(31-21)11-22(32)29-14-18-6-2-1-5-16(18)12-26/h2-10,29,36H,11,13-15H2,1H3,(H-,30,34,35);2-10,29,35H,11,13-15H2,1H3,(H,31,34);1-7,10-11,35H,8-9,12,14-15,28H2,(H,31,34);2-10,29H,11,13-15H2,1H3,(H,31,34)(H,32,33);1-7,10-11H,8-9,12,14-15,28H2,(H,31,34)(H,32,33);1-9,14-15,36H,10,12-13H2,(H,30,35);1-9,14-15H,10,12-13H2,(H,30,35)(H,31,33);1-10,33H,11-12,14-15,26H2,(H,29,32);1-10H,11-12,14-15,26H2,(H,29,32)(H,30,31)/p+6
InChIKeyBDJMCOVIFMFPCB-UHFFFAOYSA-T
XLogP23.77
TPSA1110.99 Ų
H-Bond Donors31
H-Bond Acceptors60
Rotatable Bonds86
Heavy Atoms310
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004350.59
LogP ≤ 523.77
H-Bond Donors ≤ 531
H-Bond Acceptors ≤ 1060

Analyze N-[[2-(2-aminoethyl)-5-chlorophenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide;N-[[2-(2-aminoethyl)-5-chlorophenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetamide;N-[[2-(aminomethyl)phenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide;N-[[2-(aminomethyl)phenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetamide;N-[[5-chloro-2-(methylaminomethyl)phenyl]methyl]-2-[3-cyano-6-[[2,2-difluoro-2-(1-hydroxypyridin-1-ium-2-yl)ethyl]amino]-1-hydroxypyridin-1-ium-2-yl]acetamide;N-[[5-chloro-2-(methylaminomethyl)phenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide;N-[[5-chloro-2-(methylaminomethyl)phenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetamide;2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]-N-[[3-(1,2,4-triazol-1-yl)-2-pyridinyl]methyl]acetamide;2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]-N-[[3-(1,2,4-triazol-1-yl)-2-pyridinyl]methyl]acetamide with MolForge

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What is the IUPAC name of N-[[2-(2-aminoethyl)-5-chlorophenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide;N-[[2-(2-aminoethyl)-5-chlorophenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetamide;N-[[2-(aminomethyl)phenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide;N-[[2-(aminomethyl)phenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetamide;N-[[5-chloro-2-(methylaminomethyl)phenyl]methyl]-2-[3-cyano-6-[[2,2-difluoro-2-(1-hydroxypyridin-1-ium-2-yl)ethyl]amino]-1-hydroxypyridin-1-ium-2-yl]acetamide;N-[[5-chloro-2-(methylaminomethyl)phenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide;N-[[5-chloro-2-(methylaminomethyl)phenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetamide;2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]-N-[[3-(1,2,4-triazol-1-yl)-2-pyridinyl]methyl]acetamide;2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]-N-[[3-(1,2,4-triazol-1-yl)-2-pyridinyl]methyl]acetamide?
The IUPAC name of N-[[2-(2-aminoethyl)-5-chlorophenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide;N-[[2-(2-aminoethyl)-5-chlorophenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetamide;N-[[2-(aminomethyl)phenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide;N-[[2-(aminomethyl)phenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetamide;N-[[5-chloro-2-(methylaminomethyl)phenyl]methyl]-2-[3-cyano-6-[[2,2-difluoro-2-(1-hydroxypyridin-1-ium-2-yl)ethyl]amino]-1-hydroxypyridin-1-ium-2-yl]acetamide;N-[[5-chloro-2-(methylaminomethyl)phenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide;N-[[5-chloro-2-(methylaminomethyl)phenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetamide;2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]-N-[[3-(1,2,4-triazol-1-yl)-2-pyridinyl]methyl]acetamide;2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]-N-[[3-(1,2,4-triazol-1-yl)-2-pyridinyl]methyl]acetamide (CID 157402185) is N-[[2-(2-aminoethyl)-5-chlorophenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide;N-[[2-(2-aminoethyl)-5-chlorophenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetamide;N-[[2-(aminomethyl)phenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide;N-[[2-(aminomethyl)phenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetamide;N-[[5-chloro-2-(methylaminomethyl)phenyl]methyl]-2-[3-cyano-6-[[2,2-difluoro-2-(1-hydroxypyridin-1-ium-2-yl)ethyl]amino]-1-hydroxypyridin-1-ium-2-yl]acetamide;N-[[5-chloro-2-(methylaminomethyl)phenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide;N-[[5-chloro-2-(methylaminomethyl)phenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetamide;2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]-N-[[3-(1,2,4-triazol-1-yl)-2-pyridinyl]methyl]acetamide;2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]-N-[[3-(1,2,4-triazol-1-yl)-2-pyridinyl]methyl]acetamide.
What is the SMILES notation for N-[[2-(2-aminoethyl)-5-chlorophenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide;N-[[2-(2-aminoethyl)-5-chlorophenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetamide;N-[[2-(aminomethyl)phenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide;N-[[2-(aminomethyl)phenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetamide;N-[[5-chloro-2-(methylaminomethyl)phenyl]methyl]-2-[3-cyano-6-[[2,2-difluoro-2-(1-hydroxypyridin-1-ium-2-yl)ethyl]amino]-1-hydroxypyridin-1-ium-2-yl]acetamide;N-[[5-chloro-2-(methylaminomethyl)phenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide;N-[[5-chloro-2-(methylaminomethyl)phenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetamide;2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]-N-[[3-(1,2,4-triazol-1-yl)-2-pyridinyl]methyl]acetamide;2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]-N-[[3-(1,2,4-triazol-1-yl)-2-pyridinyl]methyl]acetamide?
The canonical SMILES for N-[[2-(2-aminoethyl)-5-chlorophenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide;N-[[2-(2-aminoethyl)-5-chlorophenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetamide;N-[[2-(aminomethyl)phenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide;N-[[2-(aminomethyl)phenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetamide;N-[[5-chloro-2-(methylaminomethyl)phenyl]methyl]-2-[3-cyano-6-[[2,2-difluoro-2-(1-hydroxypyridin-1-ium-2-yl)ethyl]amino]-1-hydroxypyridin-1-ium-2-yl]acetamide;N-[[5-chloro-2-(methylaminomethyl)phenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide;N-[[5-chloro-2-(methylaminomethyl)phenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetamide;2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]-N-[[3-(1,2,4-triazol-1-yl)-2-pyridinyl]methyl]acetamide;2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]-N-[[3-(1,2,4-triazol-1-yl)-2-pyridinyl]methyl]acetamide is CNCc1ccc(Cl)cc1CNC(=O)Cc1c(C#N)ccc(NCC(F)(F)c2cccc[n+]2O)[n+]1O.CNCc1ccc(Cl)cc1CNC(=O)Cc1c(C#N)ccc(NCC(F)(F)c2ccccn2)[n+]1O.CNCc1ccc(Cl)cc1CNC(=O)Cc1nc(NCC(F)(F)c2ccccn2)ccc1C#N.N#Cc1ccc(NCC(F)(F)c2ccccn2)[n+](O)c1CC(=O)NCc1cc(Cl)ccc1CCN.N#Cc1ccc(NCC(F)(F)c2ccccn2)[n+](O)c1CC(=O)NCc1ccccc1CN.N#Cc1ccc(NCC(F)(F)c2ccccn2)[n+](O)c1CC(=O)NCc1ncccc1-n1cncn1.N#Cc1ccc(NCC(F)(F)c2ccccn2)nc1CC(=O)NCc1cc(Cl)ccc1CCN.N#Cc1ccc(NCC(F)(F)c2ccccn2)nc1CC(=O)NCc1ccccc1CN.N#Cc1ccc(NCC(F)(F)c2ccccn2)nc1CC(=O)NCc1ncccc1-n1cncn1.
What is the InChIKey of N-[[2-(2-aminoethyl)-5-chlorophenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide;N-[[2-(2-aminoethyl)-5-chlorophenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetamide;N-[[2-(aminomethyl)phenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide;N-[[2-(aminomethyl)phenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetamide;N-[[5-chloro-2-(methylaminomethyl)phenyl]methyl]-2-[3-cyano-6-[[2,2-difluoro-2-(1-hydroxypyridin-1-ium-2-yl)ethyl]amino]-1-hydroxypyridin-1-ium-2-yl]acetamide;N-[[5-chloro-2-(methylaminomethyl)phenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide;N-[[5-chloro-2-(methylaminomethyl)phenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetamide;2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]-N-[[3-(1,2,4-triazol-1-yl)-2-pyridinyl]methyl]acetamide;2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]-N-[[3-(1,2,4-triazol-1-yl)-2-pyridinyl]methyl]acetamide?
The InChIKey is BDJMCOVIFMFPCB-UHFFFAOYSA-T. The full InChI is InChI=1S/C24H23ClF2N6O3.2C24H23ClF2N6O2.2C24H23ClF2N6O.C23H19F2N9O2.C23H19F2N9O.C23H22F2N6O2.C23H22F2N6O/c1-29-13-17-5-7-19(25)10-18(17)14-30-23(34)11-20-16(12-28)6-8-22(33(20)36)31-15-24(26,27)21-4-2-3-9-32(21)35;1-29-13-17-5-7-19(25)10-18(17)14-31-23(34)11-20-16(12-28)6-8-22(33(20)35)32-15-24(26,27)21-4-2-3-9-30-21;25-19-6-4-16(8-9-28)18(11-19)14-31-23(34)12-20-17(13-29)5-7-22(33(20)35)32-15-24(26,27)21-3-1-2-10-30-21;1-29-13-17-5-7-19(25)10-18(17)14-31-23(34)11-20-16(12-28)6-8-22(33-20)32-15-24(26,27)21-4-2-3-9-30-21;25-19-6-4-16(8-9-28)18(11-19)14-31-23(34)12-20-17(13-29)5-7-22(33-20)32-15-24(26,27)21-3-1-2-10-30-21;24-23(25,20-5-1-2-8-29-20)13-31-21-7-6-16(11-26)19(34(21)36)10-22(35)30-12-17-18(4-3-9-28-17)33-15-27-14-32-33;24-23(25,20-5-1-2-8-29-20)13-31-21-7-6-16(11-26)17(33-21)10-22(35)30-12-18-19(4-3-9-28-18)34-15-27-14-32-34;24-23(25,20-7-3-4-10-28-20)15-30-21-9-8-17(13-27)19(31(21)33)11-22(32)29-14-18-6-2-1-5-16(18)12-26;24-23(25,20-7-3-4-10-28-20)15-30-21-9-8-17(13-27)19(31-21)11-22(32)29-14-18-6-2-1-5-16(18)12-26/h2-10,29,36H,11,13-15H2,1H3,(H-,30,34,35);2-10,29,35H,11,13-15H2,1H3,(H,31,34);1-7,10-11,35H,8-9,12,14-15,28H2,(H,31,34);2-10,29H,11,13-15H2,1H3,(H,31,34)(H,32,33);1-7,10-11H,8-9,12,14-15,28H2,(H,31,34)(H,32,33);1-9,14-15,36H,10,12-13H2,(H,30,35);1-9,14-15H,10,12-13H2,(H,30,35)(H,31,33);1-10,33H,11-12,14-15,26H2,(H,29,32);1-10H,11-12,14-15,26H2,(H,29,32)(H,30,31)/p+6.
What are the key properties of N-[[2-(2-aminoethyl)-5-chlorophenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide;N-[[2-(2-aminoethyl)-5-chlorophenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetamide;N-[[2-(aminomethyl)phenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide;N-[[2-(aminomethyl)phenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetamide;N-[[5-chloro-2-(methylaminomethyl)phenyl]methyl]-2-[3-cyano-6-[[2,2-difluoro-2-(1-hydroxypyridin-1-ium-2-yl)ethyl]amino]-1-hydroxypyridin-1-ium-2-yl]acetamide;N-[[5-chloro-2-(methylaminomethyl)phenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide;N-[[5-chloro-2-(methylaminomethyl)phenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetamide;2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]-N-[[3-(1,2,4-triazol-1-yl)-2-pyridinyl]methyl]acetamide;2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]-N-[[3-(1,2,4-triazol-1-yl)-2-pyridinyl]methyl]acetamide?
N-[[2-(2-aminoethyl)-5-chlorophenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide;N-[[2-(2-aminoethyl)-5-chlorophenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetamide;N-[[2-(aminomethyl)phenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide;N-[[2-(aminomethyl)phenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetamide;N-[[5-chloro-2-(methylaminomethyl)phenyl]methyl]-2-[3-cyano-6-[[2,2-difluoro-2-(1-hydroxypyridin-1-ium-2-yl)ethyl]amino]-1-hydroxypyridin-1-ium-2-yl]acetamide;N-[[5-chloro-2-(methylaminomethyl)phenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide;N-[[5-chloro-2-(methylaminomethyl)phenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetamide;2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]-N-[[3-(1,2,4-triazol-1-yl)-2-pyridinyl]methyl]acetamide;2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]-N-[[3-(1,2,4-triazol-1-yl)-2-pyridinyl]methyl]acetamide has a molecular weight of 4350.59 g/mol, XLogP of 23.77, 86 rotatable bonds, 31 hydrogen bond donors, and 60 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-aminoethyl)-5-chlorophenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide;N-[[2-(2-aminoethyl)-5-chlorophenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetamide;N-[[2-(aminomethyl)phenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide;N-[[2-(aminomethyl)phenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetamide;N-[[5-chloro-2-(methylaminomethyl)phenyl]methyl]-2-[3-cyano-6-[[2,2-difluoro-2-(1-hydroxypyridin-1-ium-2-yl)ethyl]amino]-1-hydroxypyridin-1-ium-2-yl]acetamide;N-[[5-chloro-2-(methylaminomethyl)phenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide;N-[[5-chloro-2-(methylaminomethyl)phenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetamide;2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]-N-[[3-(1,2,4-triazol-1-yl)-2-pyridinyl]methyl]acetamide;2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]-N-[[3-(1,2,4-triazol-1-yl)-2-pyridinyl]methyl]acetamide is sourced from PubChem (CID 157402185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).