N-[[2-(aminomethyl)-5-chlorophenyl]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-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide;N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetamide;N-[(3-chlorophenyl)methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide;N-[(3-chlorophenyl)methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetamide;2-[3-cyano-6-[[2,2-difluoro-2-(1-hydroxypyridin-1-ium-2-yl)ethyl]amino]-1-hydroxypyridin-1-ium-2-yl]-N-[(2,5-dichlorophenyl)methyl]acetamide;2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]-N-[(2,5-dichlorophenyl)methyl]acetamide;2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]-N-[(2,5-dichlorophenyl)methyl]acetamide

C179H157Cl11F16N43O15+7 — CID 158788636

IUPACN-[[2-(aminomethyl)-5-chlorophenyl]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-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide;N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetamide;N-[(3-chlorophenyl)methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide;N-[(3-chlorophenyl)methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetamide;2-[3-cyano-6-[[2,2-difluoro-2-(1-hydroxypyridin-1-ium-2-yl)ethyl]amino]-1-hydroxypyridin-1-ium-2-yl]-N-[(2,5-dichlorophenyl)methyl]acetamide;2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]-N-[(2,5-dichlorophenyl)methyl]acetamide;2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]-N-[(2,5-dichlorophenyl)methyl]acetamide
SMILESN#Cc1ccc(NCC(F)(F)c2cccc[n+]2O)[n+](O)c1CC(=O)NCc1cc(Cl)ccc1CN.N#Cc1ccc(NCC(F)(F)c2cccc[n+]2O)[n+](O)c1CC(=O)NCc1cc(Cl)ccc1Cl.N#Cc1ccc(NCC(F)(F)c2ccccn2)[n+](O)c1CC(=O)NCc1cc(Cl)ccc1CN.N#Cc1ccc(NCC(F)(F)c2ccccn2)[n+](O)c1CC(=O)NCc1cc(Cl)ccc1Cl.N#Cc1ccc(NCC(F)(F)c2ccccn2)[n+](O)c1CC(=O)NCc1cccc(Cl)c1.N#Cc1ccc(NCC(F)(F)c2ccccn2)nc1CC(=O)NCc1cc(Cl)ccc1CN.N#Cc1ccc(NCC(F)(F)c2ccccn2)nc1CC(=O)NCc1cc(Cl)ccc1Cl.N#Cc1ccc(NCC(F)(F)c2ccccn2)nc1CC(=O)NCc1cccc(Cl)c1
InChIInChI=1S/C23H21ClF2N6O3.C23H21ClF2N6O2.C23H21ClF2N6O.C22H17Cl2F2N5O3.C22H17Cl2F2N5O2.C22H17Cl2F2N5O.C22H18ClF2N5O2.C22H18ClF2N5O/c24-18-6-4-15(11-27)17(9-18)13-29-22(33)10-19-16(12-28)5-7-21(32(19)35)30-14-23(25,26)20-3-1-2-8-31(20)34;24-18-6-4-15(11-27)17(9-18)13-30-22(33)10-19-16(12-28)5-7-21(32(19)34)31-14-23(25,26)20-3-1-2-8-29-20;24-18-6-4-15(11-27)17(9-18)13-30-22(33)10-19-16(12-28)5-7-21(32-19)31-14-23(25,26)20-3-1-2-8-29-20;23-16-5-6-17(24)15(9-16)12-28-21(32)10-18-14(11-27)4-7-20(31(18)34)29-13-22(25,26)19-3-1-2-8-30(19)33;23-16-5-6-17(24)15(9-16)12-29-21(32)10-18-14(11-27)4-7-20(31(18)33)30-13-22(25,26)19-3-1-2-8-28-19;23-16-5-6-17(24)15(9-16)12-29-21(32)10-18-14(11-27)4-7-20(31-18)30-13-22(25,26)19-3-1-2-8-28-19;23-17-5-3-4-15(10-17)13-28-21(31)11-18-16(12-26)7-8-20(30(18)32)29-14-22(24,25)19-6-1-2-9-27-19;23-17-5-3-4-15(10-17)13-28-21(31)11-18-16(12-26)7-8-20(30-18)29-14-22(24,25)19-6-1-2-9-27-19/h1-9,35H,10-11,13-14,27H2,(H-,29,33,34);1-9,34H,10-11,13-14,27H2,(H,30,33);1-9H,10-11,13-14,27H2,(H,30,33)(H,31,32);1-9,34H,10,12-13H2,(H-,28,32,33);1-9,33H,10,12-13H2,(H,29,32);1-9H,10,12-13H2,(H,29,32)(H,30,31);1-10,32H,11,13-14H2,(H,28,31);1-10H,11,13-14H2,(H,28,31)(H,29,30)/p+7
InChIKeyPBQOOEGKGJQGFL-UHFFFAOYSA-U
MW3844.46 g/mol
LogP26.76
Rot. Bonds67

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

N-[[2-(aminomethyl)-5-chlorophenyl]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-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide;N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetamide;N-[(3-chlorophenyl)methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide;N-[(3-chlorophenyl)methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetamide;2-[3-cyano-6-[[2,2-difluoro-2-(1-hydroxypyridin-1-ium-2-yl)ethyl]amino]-1-hydroxypyridin-1-ium-2-yl]-N-[(2,5-dichlorophenyl)methyl]acetamide;2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]-N-[(2,5-dichlorophenyl)methyl]acetamide;2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]-N-[(2,5-dichlorophenyl)methyl]acetamide (PubChem CID 158788636) has the molecular formula C179H157Cl11F16N43O15+7 and a molecular weight of 3844.46 g/mol. Its IUPAC name is N-[[2-(aminomethyl)-5-chlorophenyl]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-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide;N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetamide;N-[(3-chlorophenyl)methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide;N-[(3-chlorophenyl)methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetamide;2-[3-cyano-6-[[2,2-difluoro-2-(1-hydroxypyridin-1-ium-2-yl)ethyl]amino]-1-hydroxypyridin-1-ium-2-yl]-N-[(2,5-dichlorophenyl)methyl]acetamide;2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]-N-[(2,5-dichlorophenyl)methyl]acetamide;2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]-N-[(2,5-dichlorophenyl)methyl]acetamide.

Molecular Properties

Compound NameN-[[2-(aminomethyl)-5-chlorophenyl]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-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide;N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetamide;N-[(3-chlorophenyl)methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide;N-[(3-chlorophenyl)methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetamide;2-[3-cyano-6-[[2,2-difluoro-2-(1-hydroxypyridin-1-ium-2-yl)ethyl]amino]-1-hydroxypyridin-1-ium-2-yl]-N-[(2,5-dichlorophenyl)methyl]acetamide;2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]-N-[(2,5-dichlorophenyl)methyl]acetamide;2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]-N-[(2,5-dichlorophenyl)methyl]acetamide
PubChem CID158788636
Molecular FormulaC179H157Cl11F16N43O15+7
Molecular Weight3844.46 g/mol
Exact Mass3836.91
IUPAC NameN-[[2-(aminomethyl)-5-chlorophenyl]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-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide;N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetamide;N-[(3-chlorophenyl)methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide;N-[(3-chlorophenyl)methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetamide;2-[3-cyano-6-[[2,2-difluoro-2-(1-hydroxypyridin-1-ium-2-yl)ethyl]amino]-1-hydroxypyridin-1-ium-2-yl]-N-[(2,5-dichlorophenyl)methyl]acetamide;2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]-N-[(2,5-dichlorophenyl)methyl]acetamide;2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]-N-[(2,5-dichlorophenyl)methyl]acetamide
SMILESN#Cc1ccc(NCC(F)(F)c2cccc[n+]2O)[n+](O)c1CC(=O)NCc1cc(Cl)ccc1CN.N#Cc1ccc(NCC(F)(F)c2cccc[n+]2O)[n+](O)c1CC(=O)NCc1cc(Cl)ccc1Cl.N#Cc1ccc(NCC(F)(F)c2ccccn2)[n+](O)c1CC(=O)NCc1cc(Cl)ccc1CN.N#Cc1ccc(NCC(F)(F)c2ccccn2)[n+](O)c1CC(=O)NCc1cc(Cl)ccc1Cl.N#Cc1ccc(NCC(F)(F)c2ccccn2)[n+](O)c1CC(=O)NCc1cccc(Cl)c1.N#Cc1ccc(NCC(F)(F)c2ccccn2)nc1CC(=O)NCc1cc(Cl)ccc1CN.N#Cc1ccc(NCC(F)(F)c2ccccn2)nc1CC(=O)NCc1cc(Cl)ccc1Cl.N#Cc1ccc(NCC(F)(F)c2ccccn2)nc1CC(=O)NCc1cccc(Cl)c1
InChIInChI=1S/C23H21ClF2N6O3.C23H21ClF2N6O2.C23H21ClF2N6O.C22H17Cl2F2N5O3.C22H17Cl2F2N5O2.C22H17Cl2F2N5O.C22H18ClF2N5O2.C22H18ClF2N5O/c24-18-6-4-15(11-27)17(9-18)13-29-22(33)10-19-16(12-28)5-7-21(32(19)35)30-14-23(25,26)20-3-1-2-8-31(20)34;24-18-6-4-15(11-27)17(9-18)13-30-22(33)10-19-16(12-28)5-7-21(32(19)34)31-14-23(25,26)20-3-1-2-8-29-20;24-18-6-4-15(11-27)17(9-18)13-30-22(33)10-19-16(12-28)5-7-21(32-19)31-14-23(25,26)20-3-1-2-8-29-20;23-16-5-6-17(24)15(9-16)12-28-21(32)10-18-14(11-27)4-7-20(31(18)34)29-13-22(25,26)19-3-1-2-8-30(19)33;23-16-5-6-17(24)15(9-16)12-29-21(32)10-18-14(11-27)4-7-20(31(18)33)30-13-22(25,26)19-3-1-2-8-28-19;23-16-5-6-17(24)15(9-16)12-29-21(32)10-18-14(11-27)4-7-20(31-18)30-13-22(25,26)19-3-1-2-8-28-19;23-17-5-3-4-15(10-17)13-28-21(31)11-18-16(12-26)7-8-20(30(18)32)29-14-22(24,25)19-6-1-2-9-27-19;23-17-5-3-4-15(10-17)13-28-21(31)11-18-16(12-26)7-8-20(30-18)29-14-22(24,25)19-6-1-2-9-27-19/h1-9,35H,10-11,13-14,27H2,(H-,29,33,34);1-9,34H,10-11,13-14,27H2,(H,30,33);1-9H,10-11,13-14,27H2,(H,30,33)(H,31,32);1-9,34H,10,12-13H2,(H-,28,32,33);1-9,33H,10,12-13H2,(H,29,32);1-9H,10,12-13H2,(H,29,32)(H,30,31);1-10,32H,11,13-14H2,(H,28,31);1-10H,11,13-14H2,(H,28,31)(H,29,30)/p+7
InChIKeyPBQOOEGKGJQGFL-UHFFFAOYSA-U
XLogP26.76
TPSA882.20 Ų
H-Bond Donors26
H-Bond Acceptors43
Rotatable Bonds67
Heavy Atoms264
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003844.46
LogP ≤ 526.76
H-Bond Donors ≤ 526
H-Bond Acceptors ≤ 1043

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(aminomethyl)-5-chlorophenyl]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-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide;N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetamide;N-[(3-chlorophenyl)methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide;N-[(3-chlorophenyl)methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetamide;2-[3-cyano-6-[[2,2-difluoro-2-(1-hydroxypyridin-1-ium-2-yl)ethyl]amino]-1-hydroxypyridin-1-ium-2-yl]-N-[(2,5-dichlorophenyl)methyl]acetamide;2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]-N-[(2,5-dichlorophenyl)methyl]acetamide;2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]-N-[(2,5-dichlorophenyl)methyl]acetamide?
The IUPAC name of N-[[2-(aminomethyl)-5-chlorophenyl]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-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide;N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetamide;N-[(3-chlorophenyl)methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide;N-[(3-chlorophenyl)methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetamide;2-[3-cyano-6-[[2,2-difluoro-2-(1-hydroxypyridin-1-ium-2-yl)ethyl]amino]-1-hydroxypyridin-1-ium-2-yl]-N-[(2,5-dichlorophenyl)methyl]acetamide;2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]-N-[(2,5-dichlorophenyl)methyl]acetamide;2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]-N-[(2,5-dichlorophenyl)methyl]acetamide (CID 158788636) is N-[[2-(aminomethyl)-5-chlorophenyl]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-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide;N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetamide;N-[(3-chlorophenyl)methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide;N-[(3-chlorophenyl)methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetamide;2-[3-cyano-6-[[2,2-difluoro-2-(1-hydroxypyridin-1-ium-2-yl)ethyl]amino]-1-hydroxypyridin-1-ium-2-yl]-N-[(2,5-dichlorophenyl)methyl]acetamide;2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]-N-[(2,5-dichlorophenyl)methyl]acetamide;2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]-N-[(2,5-dichlorophenyl)methyl]acetamide.
What is the SMILES notation for N-[[2-(aminomethyl)-5-chlorophenyl]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-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide;N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetamide;N-[(3-chlorophenyl)methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide;N-[(3-chlorophenyl)methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetamide;2-[3-cyano-6-[[2,2-difluoro-2-(1-hydroxypyridin-1-ium-2-yl)ethyl]amino]-1-hydroxypyridin-1-ium-2-yl]-N-[(2,5-dichlorophenyl)methyl]acetamide;2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]-N-[(2,5-dichlorophenyl)methyl]acetamide;2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]-N-[(2,5-dichlorophenyl)methyl]acetamide?
The canonical SMILES for N-[[2-(aminomethyl)-5-chlorophenyl]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-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide;N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetamide;N-[(3-chlorophenyl)methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide;N-[(3-chlorophenyl)methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetamide;2-[3-cyano-6-[[2,2-difluoro-2-(1-hydroxypyridin-1-ium-2-yl)ethyl]amino]-1-hydroxypyridin-1-ium-2-yl]-N-[(2,5-dichlorophenyl)methyl]acetamide;2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]-N-[(2,5-dichlorophenyl)methyl]acetamide;2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]-N-[(2,5-dichlorophenyl)methyl]acetamide is N#Cc1ccc(NCC(F)(F)c2cccc[n+]2O)[n+](O)c1CC(=O)NCc1cc(Cl)ccc1CN.N#Cc1ccc(NCC(F)(F)c2cccc[n+]2O)[n+](O)c1CC(=O)NCc1cc(Cl)ccc1Cl.N#Cc1ccc(NCC(F)(F)c2ccccn2)[n+](O)c1CC(=O)NCc1cc(Cl)ccc1CN.N#Cc1ccc(NCC(F)(F)c2ccccn2)[n+](O)c1CC(=O)NCc1cc(Cl)ccc1Cl.N#Cc1ccc(NCC(F)(F)c2ccccn2)[n+](O)c1CC(=O)NCc1cccc(Cl)c1.N#Cc1ccc(NCC(F)(F)c2ccccn2)nc1CC(=O)NCc1cc(Cl)ccc1CN.N#Cc1ccc(NCC(F)(F)c2ccccn2)nc1CC(=O)NCc1cc(Cl)ccc1Cl.N#Cc1ccc(NCC(F)(F)c2ccccn2)nc1CC(=O)NCc1cccc(Cl)c1.
What is the InChIKey of N-[[2-(aminomethyl)-5-chlorophenyl]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-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide;N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetamide;N-[(3-chlorophenyl)methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide;N-[(3-chlorophenyl)methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetamide;2-[3-cyano-6-[[2,2-difluoro-2-(1-hydroxypyridin-1-ium-2-yl)ethyl]amino]-1-hydroxypyridin-1-ium-2-yl]-N-[(2,5-dichlorophenyl)methyl]acetamide;2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]-N-[(2,5-dichlorophenyl)methyl]acetamide;2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]-N-[(2,5-dichlorophenyl)methyl]acetamide?
The InChIKey is PBQOOEGKGJQGFL-UHFFFAOYSA-U. The full InChI is InChI=1S/C23H21ClF2N6O3.C23H21ClF2N6O2.C23H21ClF2N6O.C22H17Cl2F2N5O3.C22H17Cl2F2N5O2.C22H17Cl2F2N5O.C22H18ClF2N5O2.C22H18ClF2N5O/c24-18-6-4-15(11-27)17(9-18)13-29-22(33)10-19-16(12-28)5-7-21(32(19)35)30-14-23(25,26)20-3-1-2-8-31(20)34;24-18-6-4-15(11-27)17(9-18)13-30-22(33)10-19-16(12-28)5-7-21(32(19)34)31-14-23(25,26)20-3-1-2-8-29-20;24-18-6-4-15(11-27)17(9-18)13-30-22(33)10-19-16(12-28)5-7-21(32-19)31-14-23(25,26)20-3-1-2-8-29-20;23-16-5-6-17(24)15(9-16)12-28-21(32)10-18-14(11-27)4-7-20(31(18)34)29-13-22(25,26)19-3-1-2-8-30(19)33;23-16-5-6-17(24)15(9-16)12-29-21(32)10-18-14(11-27)4-7-20(31(18)33)30-13-22(25,26)19-3-1-2-8-28-19;23-16-5-6-17(24)15(9-16)12-29-21(32)10-18-14(11-27)4-7-20(31-18)30-13-22(25,26)19-3-1-2-8-28-19;23-17-5-3-4-15(10-17)13-28-21(31)11-18-16(12-26)7-8-20(30(18)32)29-14-22(24,25)19-6-1-2-9-27-19;23-17-5-3-4-15(10-17)13-28-21(31)11-18-16(12-26)7-8-20(30-18)29-14-22(24,25)19-6-1-2-9-27-19/h1-9,35H,10-11,13-14,27H2,(H-,29,33,34);1-9,34H,10-11,13-14,27H2,(H,30,33);1-9H,10-11,13-14,27H2,(H,30,33)(H,31,32);1-9,34H,10,12-13H2,(H-,28,32,33);1-9,33H,10,12-13H2,(H,29,32);1-9H,10,12-13H2,(H,29,32)(H,30,31);1-10,32H,11,13-14H2,(H,28,31);1-10H,11,13-14H2,(H,28,31)(H,29,30)/p+7.
What are the key properties of N-[[2-(aminomethyl)-5-chlorophenyl]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-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide;N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetamide;N-[(3-chlorophenyl)methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide;N-[(3-chlorophenyl)methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetamide;2-[3-cyano-6-[[2,2-difluoro-2-(1-hydroxypyridin-1-ium-2-yl)ethyl]amino]-1-hydroxypyridin-1-ium-2-yl]-N-[(2,5-dichlorophenyl)methyl]acetamide;2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]-N-[(2,5-dichlorophenyl)methyl]acetamide;2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]-N-[(2,5-dichlorophenyl)methyl]acetamide?
N-[[2-(aminomethyl)-5-chlorophenyl]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-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide;N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetamide;N-[(3-chlorophenyl)methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide;N-[(3-chlorophenyl)methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetamide;2-[3-cyano-6-[[2,2-difluoro-2-(1-hydroxypyridin-1-ium-2-yl)ethyl]amino]-1-hydroxypyridin-1-ium-2-yl]-N-[(2,5-dichlorophenyl)methyl]acetamide;2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]-N-[(2,5-dichlorophenyl)methyl]acetamide;2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]-N-[(2,5-dichlorophenyl)methyl]acetamide has a molecular weight of 3844.46 g/mol, XLogP of 26.76, 67 rotatable bonds, 26 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(aminomethyl)-5-chlorophenyl]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-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide;N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetamide;N-[(3-chlorophenyl)methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide;N-[(3-chlorophenyl)methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetamide;2-[3-cyano-6-[[2,2-difluoro-2-(1-hydroxypyridin-1-ium-2-yl)ethyl]amino]-1-hydroxypyridin-1-ium-2-yl]-N-[(2,5-dichlorophenyl)methyl]acetamide;2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]-N-[(2,5-dichlorophenyl)methyl]acetamide;2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]-N-[(2,5-dichlorophenyl)methyl]acetamide is sourced from PubChem (CID 158788636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).