1-azabicyclo[2.2.2]octan-3-amine;2-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile;2-(chloromethyl)-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile;dihydrochloride

C48H53Cl3F6N12O2 — CID 158988431

IUPAC1-azabicyclo[2.2.2]octan-3-amine;2-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile;2-(chloromethyl)-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile;dihydrochloride
SMILESCCOc1ccc(-c2cc3[nH]c(CCl)nc3c(C#N)n2)cc1C(F)(F)F.CCOc1ccc(-c2cc3[nH]c(CNC4CN5CCC4CC5)nc3c(C#N)n2)cc1C(F)(F)F.Cl.Cl.NC1CN2CCC1CC2
InChIInChI=1S/C24H25F3N6O.C17H12ClF3N4O.C7H14N2.2ClH/c1-2-34-21-4-3-15(9-16(21)24(25,26)27)17-10-18-23(19(11-28)30-17)32-22(31-18)12-29-20-13-33-7-5-14(20)6-8-33;1-2-26-14-4-3-9(5-10(14)17(19,20)21)11-6-12-16(13(8-22)23-11)25-15(7-18)24-12;8-7-5-9-3-1-6(7)2-4-9;;/h3-4,9-10,14,20,29H,2,5-8,12-13H2,1H3,(H,31,32);3-6H,2,7H2,1H3,(H,24,25);6-7H,1-5,8H2;2*1H
InChIKeyMYYYPIGLBNUHJB-UHFFFAOYSA-N
MW1050.38 g/mol
LogP9.63
Rot. Bonds10

About 1-azabicyclo[2.2.2]octan-3-amine;2-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile;2-(chloromethyl)-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile;dihydrochloride

1-azabicyclo[2.2.2]octan-3-amine;2-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile;2-(chloromethyl)-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile;dihydrochloride (PubChem CID 158988431) has the molecular formula C48H53Cl3F6N12O2 and a molecular weight of 1050.38 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-amine;2-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile;2-(chloromethyl)-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile;dihydrochloride.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-amine;2-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile;2-(chloromethyl)-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile;dihydrochloride
PubChem CID158988431
Molecular FormulaC48H53Cl3F6N12O2
Molecular Weight1050.38 g/mol
Exact Mass1048.34
IUPAC Name1-azabicyclo[2.2.2]octan-3-amine;2-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile;2-(chloromethyl)-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile;dihydrochloride
SMILESCCOc1ccc(-c2cc3[nH]c(CCl)nc3c(C#N)n2)cc1C(F)(F)F.CCOc1ccc(-c2cc3[nH]c(CNC4CN5CCC4CC5)nc3c(C#N)n2)cc1C(F)(F)F.Cl.Cl.NC1CN2CCC1CC2
InChIInChI=1S/C24H25F3N6O.C17H12ClF3N4O.C7H14N2.2ClH/c1-2-34-21-4-3-15(9-16(21)24(25,26)27)17-10-18-23(19(11-28)30-17)32-22(31-18)12-29-20-13-33-7-5-14(20)6-8-33;1-2-26-14-4-3-9(5-10(14)17(19,20)21)11-6-12-16(13(8-22)23-11)25-15(7-18)24-12;8-7-5-9-3-1-6(7)2-4-9;;/h3-4,9-10,14,20,29H,2,5-8,12-13H2,1H3,(H,31,32);3-6H,2,7H2,1H3,(H,24,25);6-7H,1-5,8H2;2*1H
InChIKeyMYYYPIGLBNUHJB-UHFFFAOYSA-N
XLogP9.63
TPSA193.71 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001050.38
LogP ≤ 59.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-azabicyclo[2.2.2]octan-3-amine;2-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile;2-(chloromethyl)-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile;dihydrochloride with MolForge

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Related Compounds

US10072001, Example 260
CID 118537416
US10072001, Example 261
CID 118537573
US10259811, Example 265
CID 118537610
4-[4-[4-[5-(4-ethoxy-3-methyl-phenyl)-4-methyl-1H-imidazol-2-yl]-4-methyl-1-piperidyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile
CID 118356336
4-[4-[4-[5-(4-ethoxy-3-methyl-phenyl)-4-methyl-1H-imidazol-2-yl]-1-piperidyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile
CID 118414203
US10072001, Example 247
CID 118537747
6-[4-ethoxy-3-(trifluoromethyl)phenyl]-2-[(3-oxopiperazin-1-yl)methyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile
CID 17747133
6-(4-ethoxy-3-trifluoromethyl-phenyl)-2-(4-methyl-piperazin-1-ylmethyl)-1H-imidazo[4,5-c]pyridine-4-carbonitrile
CID 17747198
6-[4-ethoxy-3-(trifluoromethyl)phenyl]-2-[(2-hydroxyethylamino)methyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile
CID 17747199
6-[4-ethoxy-3-(trifluoromethyl)phenyl]-2-[(4-oxoimidazolidin-1-yl)methyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile
CID 17747202
6-[4-[3-(4-ethylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile
CID 25204404
1-methyl-6-[4-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]propoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile;hydrochloride
CID 25204405

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-amine;2-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile;2-(chloromethyl)-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile;dihydrochloride?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-amine;2-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile;2-(chloromethyl)-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile;dihydrochloride (CID 158988431) is 1-azabicyclo[2.2.2]octan-3-amine;2-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile;2-(chloromethyl)-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile;dihydrochloride.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-amine;2-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile;2-(chloromethyl)-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile;dihydrochloride?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-amine;2-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile;2-(chloromethyl)-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile;dihydrochloride is CCOc1ccc(-c2cc3[nH]c(CCl)nc3c(C#N)n2)cc1C(F)(F)F.CCOc1ccc(-c2cc3[nH]c(CNC4CN5CCC4CC5)nc3c(C#N)n2)cc1C(F)(F)F.Cl.Cl.NC1CN2CCC1CC2.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-amine;2-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile;2-(chloromethyl)-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile;dihydrochloride?
The InChIKey is MYYYPIGLBNUHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N6O.C17H12ClF3N4O.C7H14N2.2ClH/c1-2-34-21-4-3-15(9-16(21)24(25,26)27)17-10-18-23(19(11-28)30-17)32-22(31-18)12-29-20-13-33-7-5-14(20)6-8-33;1-2-26-14-4-3-9(5-10(14)17(19,20)21)11-6-12-16(13(8-22)23-11)25-15(7-18)24-12;8-7-5-9-3-1-6(7)2-4-9;;/h3-4,9-10,14,20,29H,2,5-8,12-13H2,1H3,(H,31,32);3-6H,2,7H2,1H3,(H,24,25);6-7H,1-5,8H2;2*1H.
What are the key properties of 1-azabicyclo[2.2.2]octan-3-amine;2-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile;2-(chloromethyl)-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile;dihydrochloride?
1-azabicyclo[2.2.2]octan-3-amine;2-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile;2-(chloromethyl)-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile;dihydrochloride has a molecular weight of 1050.38 g/mol, XLogP of 9.63, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-3-amine;2-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile;2-(chloromethyl)-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile;dihydrochloride is sourced from PubChem (CID 158988431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).