2-(chloromethyl)-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile;3,4-diamino-6-[4-ethoxy-3-(trifluoromethyl)phenyl]pyridine-2-carbonitrile;6-[4-ethoxy-3-(trifluoromethyl)phenyl]-2-[(4-methylpiperazin-1-yl)methyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile

C54H48ClF9N14O3 — CID 158373042

IUPAC2-(chloromethyl)-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile;3,4-diamino-6-[4-ethoxy-3-(trifluoromethyl)phenyl]pyridine-2-carbonitrile;6-[4-ethoxy-3-(trifluoromethyl)phenyl]-2-[(4-methylpiperazin-1-yl)methyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile
SMILESCCOc1ccc(-c2cc(N)c(N)c(C#N)n2)cc1C(F)(F)F.CCOc1ccc(-c2cc3[nH]c(CCl)nc3c(C#N)n2)cc1C(F)(F)F.CCOc1ccc(-c2cc3[nH]c(CN4CCN(C)CC4)nc3c(C#N)n2)cc1C(F)(F)F
InChIInChI=1S/C22H23F3N6O.C17H12ClF3N4O.C15H13F3N4O/c1-3-32-19-5-4-14(10-15(19)22(23,24)25)16-11-17-21(18(12-26)27-16)29-20(28-17)13-31-8-6-30(2)7-9-31;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;1-2-23-13-4-3-8(5-9(13)15(16,17)18)11-6-10(20)14(21)12(7-19)22-11/h4-5,10-11H,3,6-9,13H2,1-2H3,(H,28,29);3-6H,2,7H2,1H3,(H,24,25);3-6H,2,21H2,1H3,(H2,20,22)
InChIKeyGUVXBVIOFBOMAB-UHFFFAOYSA-N
MW1147.51 g/mol
LogP11.52
Rot. Bonds12

About 2-(chloromethyl)-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile;3,4-diamino-6-[4-ethoxy-3-(trifluoromethyl)phenyl]pyridine-2-carbonitrile;6-[4-ethoxy-3-(trifluoromethyl)phenyl]-2-[(4-methylpiperazin-1-yl)methyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile

2-(chloromethyl)-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile;3,4-diamino-6-[4-ethoxy-3-(trifluoromethyl)phenyl]pyridine-2-carbonitrile;6-[4-ethoxy-3-(trifluoromethyl)phenyl]-2-[(4-methylpiperazin-1-yl)methyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile (PubChem CID 158373042) has the molecular formula C54H48ClF9N14O3 and a molecular weight of 1147.51 g/mol. Its IUPAC name is 2-(chloromethyl)-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile;3,4-diamino-6-[4-ethoxy-3-(trifluoromethyl)phenyl]pyridine-2-carbonitrile;6-[4-ethoxy-3-(trifluoromethyl)phenyl]-2-[(4-methylpiperazin-1-yl)methyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-(chloromethyl)-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile;3,4-diamino-6-[4-ethoxy-3-(trifluoromethyl)phenyl]pyridine-2-carbonitrile;6-[4-ethoxy-3-(trifluoromethyl)phenyl]-2-[(4-methylpiperazin-1-yl)methyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile
PubChem CID158373042
Molecular FormulaC54H48ClF9N14O3
Molecular Weight1147.51 g/mol
Exact Mass1146.36
IUPAC Name2-(chloromethyl)-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile;3,4-diamino-6-[4-ethoxy-3-(trifluoromethyl)phenyl]pyridine-2-carbonitrile;6-[4-ethoxy-3-(trifluoromethyl)phenyl]-2-[(4-methylpiperazin-1-yl)methyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile
SMILESCCOc1ccc(-c2cc(N)c(N)c(C#N)n2)cc1C(F)(F)F.CCOc1ccc(-c2cc3[nH]c(CCl)nc3c(C#N)n2)cc1C(F)(F)F.CCOc1ccc(-c2cc3[nH]c(CN4CCN(C)CC4)nc3c(C#N)n2)cc1C(F)(F)F
InChIInChI=1S/C22H23F3N6O.C17H12ClF3N4O.C15H13F3N4O/c1-3-32-19-5-4-14(10-15(19)22(23,24)25)16-11-17-21(18(12-26)27-16)29-20(28-17)13-31-8-6-30(2)7-9-31;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;1-2-23-13-4-3-8(5-9(13)15(16,17)18)11-6-10(20)14(21)12(7-19)22-11/h4-5,10-11H,3,6-9,13H2,1-2H3,(H,28,29);3-6H,2,7H2,1H3,(H,24,25);3-6H,2,21H2,1H3,(H2,20,22)
InChIKeyGUVXBVIOFBOMAB-UHFFFAOYSA-N
XLogP11.52
TPSA253.61 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001147.51
LogP ≤ 511.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2-(chloromethyl)-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile;3,4-diamino-6-[4-ethoxy-3-(trifluoromethyl)phenyl]pyridine-2-carbonitrile;6-[4-ethoxy-3-(trifluoromethyl)phenyl]-2-[(4-methylpiperazin-1-yl)methyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile with MolForge

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Related Compounds

1-methyl-6-(4-(2-(piperidin-4-yl)ethoxy)-3-(trifluoromethyl)phenyl)-1H-imidazo[4,5-c]pyridine-4-carbonitrile
CID 49862146
6-(4-(benzyloxy)-3-(trifluoromethyl)phenyl)-1H-imidazo[4,5-c]pyridine-4-carbonitrile
CID 49862015
US9115126, Reference imidazopyridine derivative EP 09150709.5-Example 24c
CID 46842746
4-[5-[4-[4-[5-[4-(difluoromethoxy)phenyl]-4-methyl-1H-imidazol-2-yl]-4-methyl-1-piperidyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-pyridyl]morpholine
CID 118413933
4-[4-[5-(4-ethoxy-3-methyl-phenyl)-4-methyl-1H-imidazol-2-yl]-1-piperidyl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine
CID 118414237
US10072001, Example 268
CID 118537399
US10072001, Example 260
CID 118537416
US10072001, Example 261
CID 118537573
US10259811, Example 265
CID 118537610
US10072001, Example 244
CID 118537677
US10072001, Example 265
CID 118537869
US10072001, Example 263
CID 118553721

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile;3,4-diamino-6-[4-ethoxy-3-(trifluoromethyl)phenyl]pyridine-2-carbonitrile;6-[4-ethoxy-3-(trifluoromethyl)phenyl]-2-[(4-methylpiperazin-1-yl)methyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile?
The IUPAC name of 2-(chloromethyl)-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile;3,4-diamino-6-[4-ethoxy-3-(trifluoromethyl)phenyl]pyridine-2-carbonitrile;6-[4-ethoxy-3-(trifluoromethyl)phenyl]-2-[(4-methylpiperazin-1-yl)methyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile (CID 158373042) is 2-(chloromethyl)-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile;3,4-diamino-6-[4-ethoxy-3-(trifluoromethyl)phenyl]pyridine-2-carbonitrile;6-[4-ethoxy-3-(trifluoromethyl)phenyl]-2-[(4-methylpiperazin-1-yl)methyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile.
What is the SMILES notation for 2-(chloromethyl)-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile;3,4-diamino-6-[4-ethoxy-3-(trifluoromethyl)phenyl]pyridine-2-carbonitrile;6-[4-ethoxy-3-(trifluoromethyl)phenyl]-2-[(4-methylpiperazin-1-yl)methyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile?
The canonical SMILES for 2-(chloromethyl)-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile;3,4-diamino-6-[4-ethoxy-3-(trifluoromethyl)phenyl]pyridine-2-carbonitrile;6-[4-ethoxy-3-(trifluoromethyl)phenyl]-2-[(4-methylpiperazin-1-yl)methyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile is CCOc1ccc(-c2cc(N)c(N)c(C#N)n2)cc1C(F)(F)F.CCOc1ccc(-c2cc3[nH]c(CCl)nc3c(C#N)n2)cc1C(F)(F)F.CCOc1ccc(-c2cc3[nH]c(CN4CCN(C)CC4)nc3c(C#N)n2)cc1C(F)(F)F.
What is the InChIKey of 2-(chloromethyl)-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile;3,4-diamino-6-[4-ethoxy-3-(trifluoromethyl)phenyl]pyridine-2-carbonitrile;6-[4-ethoxy-3-(trifluoromethyl)phenyl]-2-[(4-methylpiperazin-1-yl)methyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile?
The InChIKey is GUVXBVIOFBOMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N6O.C17H12ClF3N4O.C15H13F3N4O/c1-3-32-19-5-4-14(10-15(19)22(23,24)25)16-11-17-21(18(12-26)27-16)29-20(28-17)13-31-8-6-30(2)7-9-31;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;1-2-23-13-4-3-8(5-9(13)15(16,17)18)11-6-10(20)14(21)12(7-19)22-11/h4-5,10-11H,3,6-9,13H2,1-2H3,(H,28,29);3-6H,2,7H2,1H3,(H,24,25);3-6H,2,21H2,1H3,(H2,20,22).
What are the key properties of 2-(chloromethyl)-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile;3,4-diamino-6-[4-ethoxy-3-(trifluoromethyl)phenyl]pyridine-2-carbonitrile;6-[4-ethoxy-3-(trifluoromethyl)phenyl]-2-[(4-methylpiperazin-1-yl)methyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile?
2-(chloromethyl)-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile;3,4-diamino-6-[4-ethoxy-3-(trifluoromethyl)phenyl]pyridine-2-carbonitrile;6-[4-ethoxy-3-(trifluoromethyl)phenyl]-2-[(4-methylpiperazin-1-yl)methyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile has a molecular weight of 1147.51 g/mol, XLogP of 11.52, 12 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-6-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile;3,4-diamino-6-[4-ethoxy-3-(trifluoromethyl)phenyl]pyridine-2-carbonitrile;6-[4-ethoxy-3-(trifluoromethyl)phenyl]-2-[(4-methylpiperazin-1-yl)methyl]-1H-imidazo[4,5-c]pyridine-4-carbonitrile is sourced from PubChem (CID 158373042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).