N,N'-bis(1H-imidazol-2-ylmethyl)-N'-(1H-pyrazol-2-ium-2-ylmethyl)-N-(pyridin-2-ylmethyl)propane-1,3-diamine;2-[2,6-dimethyl-4-[6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]heptan-4-yl]-6-[3-(trifluoromethyl)pyrazol-1-yl]pyridine;2-ethyl-6-phenylpyridine;2-(fluoromethyl)-6-[3-(trifluoromethyl)pyrazol-1-yl]pyridine;2-phenyl-6-[4-[8-[[2-(3-pyridin-2-ylphenyl)-3-pyridinyl]oxy]octoxy]phenyl]pyridine

C112H115F10N22O2+ — CID 159590139

IUPACN,N'-bis(1H-imidazol-2-ylmethyl)-N'-(1H-pyrazol-2-ium-2-ylmethyl)-N-(pyridin-2-ylmethyl)propane-1,3-diamine;2-[2,6-dimethyl-4-[6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]heptan-4-yl]-6-[3-(trifluoromethyl)pyrazol-1-yl]pyridine;2-ethyl-6-phenylpyridine;2-(fluoromethyl)-6-[3-(trifluoromethyl)pyrazol-1-yl]pyridine;2-phenyl-6-[4-[8-[[2-(3-pyridin-2-ylphenyl)-3-pyridinyl]oxy]octoxy]phenyl]pyridine
SMILESCC(C)CC(CC(C)C)(c1cccc(-n2ccc(C(F)(F)F)n2)n1)c1cccc(-n2ccc(C(F)(F)F)n2)n1.CCc1cccc(-c2ccccc2)n1.FCc1cccc(-n2ccc(C(F)(F)F)n2)n1.c1ccc(-c2cccc(-c3ccc(OCCCCCCCCOc4cccnc4-c4cccc(-c5ccccn5)c4)cc3)n2)cc1.c1ccc(CN(CCCN(Cc2ncc[nH]2)C[n+]2ccc[nH]2)Cc2ncc[nH]2)nc1
InChIInChI=1S/C41H39N3O2.C27H28F6N6.C21H27N9.C13H13N.C10H7F4N3/c1(3-10-29-45-36-25-23-33(24-26-36)39-21-13-20-38(44-39)32-15-6-5-7-16-32)2-4-11-30-46-40-22-14-28-43-41(40)35-18-12-17-34(31-35)37-19-8-9-27-42-37;1-17(2)15-25(16-18(3)4,19-7-5-9-23(34-19)38-13-11-21(36-38)26(28,29)30)20-8-6-10-24(35-20)39-14-12-22(37-39)27(31,32)33;1-2-6-22-19(5-1)15-28(16-20-23-8-9-24-20)12-4-13-29(17-21-25-10-11-26-21)18-30-14-3-7-27-30;1-2-12-9-6-10-13(14-12)11-7-4-3-5-8-11;11-6-7-2-1-3-9(15-7)17-5-4-8(16-17)10(12,13)14/h5-9,12-28,31H,1-4,10-11,29-30H2;5-14,17-18H,15-16H2,1-4H3;1-3,5-11,14H,4,12-13,15-18H2,(H2,23,24,25,26);3-10H,2H2,1H3;1-5H,6H2/p+1
InChIKeySCAAQQGBGRGBQS-UHFFFAOYSA-O
MW1991.28 g/mol
LogP25.36
Rot. Bonds39

About N,N'-bis(1H-imidazol-2-ylmethyl)-N'-(1H-pyrazol-2-ium-2-ylmethyl)-N-(pyridin-2-ylmethyl)propane-1,3-diamine;2-[2,6-dimethyl-4-[6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]heptan-4-yl]-6-[3-(trifluoromethyl)pyrazol-1-yl]pyridine;2-ethyl-6-phenylpyridine;2-(fluoromethyl)-6-[3-(trifluoromethyl)pyrazol-1-yl]pyridine;2-phenyl-6-[4-[8-[[2-(3-pyridin-2-ylphenyl)-3-pyridinyl]oxy]octoxy]phenyl]pyridine

N,N'-bis(1H-imidazol-2-ylmethyl)-N'-(1H-pyrazol-2-ium-2-ylmethyl)-N-(pyridin-2-ylmethyl)propane-1,3-diamine;2-[2,6-dimethyl-4-[6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]heptan-4-yl]-6-[3-(trifluoromethyl)pyrazol-1-yl]pyridine;2-ethyl-6-phenylpyridine;2-(fluoromethyl)-6-[3-(trifluoromethyl)pyrazol-1-yl]pyridine;2-phenyl-6-[4-[8-[[2-(3-pyridin-2-ylphenyl)-3-pyridinyl]oxy]octoxy]phenyl]pyridine (PubChem CID 159590139) has the molecular formula C112H115F10N22O2+ and a molecular weight of 1991.28 g/mol. Its IUPAC name is N,N'-bis(1H-imidazol-2-ylmethyl)-N'-(1H-pyrazol-2-ium-2-ylmethyl)-N-(pyridin-2-ylmethyl)propane-1,3-diamine;2-[2,6-dimethyl-4-[6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]heptan-4-yl]-6-[3-(trifluoromethyl)pyrazol-1-yl]pyridine;2-ethyl-6-phenylpyridine;2-(fluoromethyl)-6-[3-(trifluoromethyl)pyrazol-1-yl]pyridine;2-phenyl-6-[4-[8-[[2-(3-pyridin-2-ylphenyl)-3-pyridinyl]oxy]octoxy]phenyl]pyridine.

Molecular Properties

Compound NameN,N'-bis(1H-imidazol-2-ylmethyl)-N'-(1H-pyrazol-2-ium-2-ylmethyl)-N-(pyridin-2-ylmethyl)propane-1,3-diamine;2-[2,6-dimethyl-4-[6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]heptan-4-yl]-6-[3-(trifluoromethyl)pyrazol-1-yl]pyridine;2-ethyl-6-phenylpyridine;2-(fluoromethyl)-6-[3-(trifluoromethyl)pyrazol-1-yl]pyridine;2-phenyl-6-[4-[8-[[2-(3-pyridin-2-ylphenyl)-3-pyridinyl]oxy]octoxy]phenyl]pyridine
PubChem CID159590139
Molecular FormulaC112H115F10N22O2+
Molecular Weight1991.28 g/mol
Exact Mass1989.94
IUPAC NameN,N'-bis(1H-imidazol-2-ylmethyl)-N'-(1H-pyrazol-2-ium-2-ylmethyl)-N-(pyridin-2-ylmethyl)propane-1,3-diamine;2-[2,6-dimethyl-4-[6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]heptan-4-yl]-6-[3-(trifluoromethyl)pyrazol-1-yl]pyridine;2-ethyl-6-phenylpyridine;2-(fluoromethyl)-6-[3-(trifluoromethyl)pyrazol-1-yl]pyridine;2-phenyl-6-[4-[8-[[2-(3-pyridin-2-ylphenyl)-3-pyridinyl]oxy]octoxy]phenyl]pyridine
SMILESCC(C)CC(CC(C)C)(c1cccc(-n2ccc(C(F)(F)F)n2)n1)c1cccc(-n2ccc(C(F)(F)F)n2)n1.CCc1cccc(-c2ccccc2)n1.FCc1cccc(-n2ccc(C(F)(F)F)n2)n1.c1ccc(-c2cccc(-c3ccc(OCCCCCCCCOc4cccnc4-c4cccc(-c5ccccn5)c4)cc3)n2)cc1.c1ccc(CN(CCCN(Cc2ncc[nH]2)C[n+]2ccc[nH]2)Cc2ncc[nH]2)nc1
InChIInChI=1S/C41H39N3O2.C27H28F6N6.C21H27N9.C13H13N.C10H7F4N3/c1(3-10-29-45-36-25-23-33(24-26-36)39-21-13-20-38(44-39)32-15-6-5-7-16-32)2-4-11-30-46-40-22-14-28-43-41(40)35-18-12-17-34(31-35)37-19-8-9-27-42-37;1-17(2)15-25(16-18(3)4,19-7-5-9-23(34-19)38-13-11-21(36-38)26(28,29)30)20-8-6-10-24(35-20)39-14-12-22(37-39)27(31,32)33;1-2-6-22-19(5-1)15-28(16-20-23-8-9-24-20)12-4-13-29(17-21-25-10-11-26-21)18-30-14-3-7-27-30;1-2-12-9-6-10-13(14-12)11-7-4-3-5-8-11;11-6-7-2-1-3-9(15-7)17-5-4-8(16-17)10(12,13)14/h5-9,12-28,31H,1-4,10-11,29-30H2;5-14,17-18H,15-16H2,1-4H3;1-3,5-11,14H,4,12-13,15-18H2,(H2,23,24,25,26);3-10H,2H2,1H3;1-5H,6H2/p+1
InChIKeySCAAQQGBGRGBQS-UHFFFAOYSA-O
XLogP25.36
TPSA258.55 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds39
Heavy Atoms146
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001991.28
LogP ≤ 525.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze N,N'-bis(1H-imidazol-2-ylmethyl)-N'-(1H-pyrazol-2-ium-2-ylmethyl)-N-(pyridin-2-ylmethyl)propane-1,3-diamine;2-[2,6-dimethyl-4-[6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]heptan-4-yl]-6-[3-(trifluoromethyl)pyrazol-1-yl]pyridine;2-ethyl-6-phenylpyridine;2-(fluoromethyl)-6-[3-(trifluoromethyl)pyrazol-1-yl]pyridine;2-phenyl-6-[4-[8-[[2-(3-pyridin-2-ylphenyl)-3-pyridinyl]oxy]octoxy]phenyl]pyridine with MolForge

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Related Compounds

2-[4-amino-1-[2-[4-[[2-[4-amino-1-[1-[[2-[4-amino-1-[1-[[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-6-fluoro-1H-indol-5-yl]oxy]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-4-fluoro-1H-indol-5-yl]oxy]propan-2-yl]pyrazolo[4,3-c]pyridin-3-yl]-1H-indol-5-yl]oxy]-2-methylimidazol-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol
CID 123808231
4-[4-[4-[4-[4-(difluoromethyl)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7-[[2-[1-[6-[1-(difluoromethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-methylpiperidin-4-yl]-4-(3-methoxyphenyl)-1H-imidazol-5-yl]methyl]pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile
CID 130455743
N-[[5-(6-methylpyridin-2-yl)-4-[2-[[4-[[5-(6-methylpyridin-2-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]phenyl]methoxymethyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-1H-imidazol-2-yl]methyl]-2-(trifluoromethoxy)aniline
CID 132035366
3-(methoxymethyl)-4-[6-[5-(6-methyl-2-pyridinyl)-2-[[4-[[6-[5-(6-methyl-2-pyridinyl)-2-[[2-(trifluoromethoxy)anilino]methyl]-1H-imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methoxymethyl]anilino]methyl]-1H-imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline
CID 132035434
6-[2-[(2-fluorophenoxy)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]-2-[4-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methoxy]phenyl]-[1,2,4]triazolo[1,5-a]pyridine
CID 132035500
2-[3-fluoro-5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine
CID 136937070
2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]pyridin-3-yl]-1H-indazol-3-yl]-4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridine
CID 136937101
4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridine
CID 136937112
2-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine
CID 136937113
4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridine
CID 136937115
4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridine
CID 136937117
7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[3-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazol-5-yl]-1H-imidazo[4,5-b]pyridine
CID 136937326

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(1H-imidazol-2-ylmethyl)-N'-(1H-pyrazol-2-ium-2-ylmethyl)-N-(pyridin-2-ylmethyl)propane-1,3-diamine;2-[2,6-dimethyl-4-[6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]heptan-4-yl]-6-[3-(trifluoromethyl)pyrazol-1-yl]pyridine;2-ethyl-6-phenylpyridine;2-(fluoromethyl)-6-[3-(trifluoromethyl)pyrazol-1-yl]pyridine;2-phenyl-6-[4-[8-[[2-(3-pyridin-2-ylphenyl)-3-pyridinyl]oxy]octoxy]phenyl]pyridine?
The IUPAC name of N,N'-bis(1H-imidazol-2-ylmethyl)-N'-(1H-pyrazol-2-ium-2-ylmethyl)-N-(pyridin-2-ylmethyl)propane-1,3-diamine;2-[2,6-dimethyl-4-[6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]heptan-4-yl]-6-[3-(trifluoromethyl)pyrazol-1-yl]pyridine;2-ethyl-6-phenylpyridine;2-(fluoromethyl)-6-[3-(trifluoromethyl)pyrazol-1-yl]pyridine;2-phenyl-6-[4-[8-[[2-(3-pyridin-2-ylphenyl)-3-pyridinyl]oxy]octoxy]phenyl]pyridine (CID 159590139) is N,N'-bis(1H-imidazol-2-ylmethyl)-N'-(1H-pyrazol-2-ium-2-ylmethyl)-N-(pyridin-2-ylmethyl)propane-1,3-diamine;2-[2,6-dimethyl-4-[6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]heptan-4-yl]-6-[3-(trifluoromethyl)pyrazol-1-yl]pyridine;2-ethyl-6-phenylpyridine;2-(fluoromethyl)-6-[3-(trifluoromethyl)pyrazol-1-yl]pyridine;2-phenyl-6-[4-[8-[[2-(3-pyridin-2-ylphenyl)-3-pyridinyl]oxy]octoxy]phenyl]pyridine.
What is the SMILES notation for N,N'-bis(1H-imidazol-2-ylmethyl)-N'-(1H-pyrazol-2-ium-2-ylmethyl)-N-(pyridin-2-ylmethyl)propane-1,3-diamine;2-[2,6-dimethyl-4-[6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]heptan-4-yl]-6-[3-(trifluoromethyl)pyrazol-1-yl]pyridine;2-ethyl-6-phenylpyridine;2-(fluoromethyl)-6-[3-(trifluoromethyl)pyrazol-1-yl]pyridine;2-phenyl-6-[4-[8-[[2-(3-pyridin-2-ylphenyl)-3-pyridinyl]oxy]octoxy]phenyl]pyridine?
The canonical SMILES for N,N'-bis(1H-imidazol-2-ylmethyl)-N'-(1H-pyrazol-2-ium-2-ylmethyl)-N-(pyridin-2-ylmethyl)propane-1,3-diamine;2-[2,6-dimethyl-4-[6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]heptan-4-yl]-6-[3-(trifluoromethyl)pyrazol-1-yl]pyridine;2-ethyl-6-phenylpyridine;2-(fluoromethyl)-6-[3-(trifluoromethyl)pyrazol-1-yl]pyridine;2-phenyl-6-[4-[8-[[2-(3-pyridin-2-ylphenyl)-3-pyridinyl]oxy]octoxy]phenyl]pyridine is CC(C)CC(CC(C)C)(c1cccc(-n2ccc(C(F)(F)F)n2)n1)c1cccc(-n2ccc(C(F)(F)F)n2)n1.CCc1cccc(-c2ccccc2)n1.FCc1cccc(-n2ccc(C(F)(F)F)n2)n1.c1ccc(-c2cccc(-c3ccc(OCCCCCCCCOc4cccnc4-c4cccc(-c5ccccn5)c4)cc3)n2)cc1.c1ccc(CN(CCCN(Cc2ncc[nH]2)C[n+]2ccc[nH]2)Cc2ncc[nH]2)nc1.
What is the InChIKey of N,N'-bis(1H-imidazol-2-ylmethyl)-N'-(1H-pyrazol-2-ium-2-ylmethyl)-N-(pyridin-2-ylmethyl)propane-1,3-diamine;2-[2,6-dimethyl-4-[6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]heptan-4-yl]-6-[3-(trifluoromethyl)pyrazol-1-yl]pyridine;2-ethyl-6-phenylpyridine;2-(fluoromethyl)-6-[3-(trifluoromethyl)pyrazol-1-yl]pyridine;2-phenyl-6-[4-[8-[[2-(3-pyridin-2-ylphenyl)-3-pyridinyl]oxy]octoxy]phenyl]pyridine?
The InChIKey is SCAAQQGBGRGBQS-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H39N3O2.C27H28F6N6.C21H27N9.C13H13N.C10H7F4N3/c1(3-10-29-45-36-25-23-33(24-26-36)39-21-13-20-38(44-39)32-15-6-5-7-16-32)2-4-11-30-46-40-22-14-28-43-41(40)35-18-12-17-34(31-35)37-19-8-9-27-42-37;1-17(2)15-25(16-18(3)4,19-7-5-9-23(34-19)38-13-11-21(36-38)26(28,29)30)20-8-6-10-24(35-20)39-14-12-22(37-39)27(31,32)33;1-2-6-22-19(5-1)15-28(16-20-23-8-9-24-20)12-4-13-29(17-21-25-10-11-26-21)18-30-14-3-7-27-30;1-2-12-9-6-10-13(14-12)11-7-4-3-5-8-11;11-6-7-2-1-3-9(15-7)17-5-4-8(16-17)10(12,13)14/h5-9,12-28,31H,1-4,10-11,29-30H2;5-14,17-18H,15-16H2,1-4H3;1-3,5-11,14H,4,12-13,15-18H2,(H2,23,24,25,26);3-10H,2H2,1H3;1-5H,6H2/p+1.
What are the key properties of N,N'-bis(1H-imidazol-2-ylmethyl)-N'-(1H-pyrazol-2-ium-2-ylmethyl)-N-(pyridin-2-ylmethyl)propane-1,3-diamine;2-[2,6-dimethyl-4-[6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]heptan-4-yl]-6-[3-(trifluoromethyl)pyrazol-1-yl]pyridine;2-ethyl-6-phenylpyridine;2-(fluoromethyl)-6-[3-(trifluoromethyl)pyrazol-1-yl]pyridine;2-phenyl-6-[4-[8-[[2-(3-pyridin-2-ylphenyl)-3-pyridinyl]oxy]octoxy]phenyl]pyridine?
N,N'-bis(1H-imidazol-2-ylmethyl)-N'-(1H-pyrazol-2-ium-2-ylmethyl)-N-(pyridin-2-ylmethyl)propane-1,3-diamine;2-[2,6-dimethyl-4-[6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]heptan-4-yl]-6-[3-(trifluoromethyl)pyrazol-1-yl]pyridine;2-ethyl-6-phenylpyridine;2-(fluoromethyl)-6-[3-(trifluoromethyl)pyrazol-1-yl]pyridine;2-phenyl-6-[4-[8-[[2-(3-pyridin-2-ylphenyl)-3-pyridinyl]oxy]octoxy]phenyl]pyridine has a molecular weight of 1991.28 g/mol, XLogP of 25.36, 39 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(1H-imidazol-2-ylmethyl)-N'-(1H-pyrazol-2-ium-2-ylmethyl)-N-(pyridin-2-ylmethyl)propane-1,3-diamine;2-[2,6-dimethyl-4-[6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]heptan-4-yl]-6-[3-(trifluoromethyl)pyrazol-1-yl]pyridine;2-ethyl-6-phenylpyridine;2-(fluoromethyl)-6-[3-(trifluoromethyl)pyrazol-1-yl]pyridine;2-phenyl-6-[4-[8-[[2-(3-pyridin-2-ylphenyl)-3-pyridinyl]oxy]octoxy]phenyl]pyridine is sourced from PubChem (CID 159590139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).