2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl-ethylcarbamic acid;2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl methanesulfonate;6-[4-[2-(ethylamino)ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile

C57H51F9N14O8S — CID 159297977

IUPAC2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl-ethylcarbamic acid;2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl methanesulfonate;6-[4-[2-(ethylamino)ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile
SMILESCCN(CCOc1ccc(-c2cc3c(ncn3C)c(C#N)n2)cc1C(F)(F)F)C(=O)O.CCNCCOc1ccc(-c2cc3c(ncn3C)c(C#N)n2)cc1C(F)(F)F.Cn1cnc2c(C#N)nc(-c3ccc(OCCOS(C)(=O)=O)c(C(F)(F)F)c3)cc21
InChIInChI=1S/C20H18F3N5O3.C19H18F3N5O.C18H15F3N4O4S/c1-3-28(19(29)30)6-7-31-17-5-4-12(8-13(17)20(21,22)23)14-9-16-18(15(10-24)26-14)25-11-27(16)2;1-3-24-6-7-28-17-5-4-12(8-13(17)19(20,21)22)14-9-16-18(15(10-23)26-14)25-11-27(16)2;1-25-10-23-17-14(9-22)24-13(8-15(17)25)11-3-4-16(12(7-11)18(19,20)21)28-5-6-29-30(2,26)27/h4-5,8-9,11H,3,6-7H2,1-2H3,(H,29,30);4-5,8-9,11,24H,3,6-7H2,1-2H3;3-4,7-8,10H,5-6H2,1-2H3
InChIKeyLAYWJCGJWXPQLP-UHFFFAOYSA-N
MW1263.17 g/mol
LogP10.30
Rot. Bonds18

About 2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl-ethylcarbamic acid;2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl methanesulfonate;6-[4-[2-(ethylamino)ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile

2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl-ethylcarbamic acid;2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl methanesulfonate;6-[4-[2-(ethylamino)ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile (PubChem CID 159297977) has the molecular formula C57H51F9N14O8S and a molecular weight of 1263.17 g/mol. Its IUPAC name is 2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl-ethylcarbamic acid;2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl methanesulfonate;6-[4-[2-(ethylamino)ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl-ethylcarbamic acid;2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl methanesulfonate;6-[4-[2-(ethylamino)ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile
PubChem CID159297977
Molecular FormulaC57H51F9N14O8S
Molecular Weight1263.17 g/mol
Exact Mass1262.36
IUPAC Name2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl-ethylcarbamic acid;2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl methanesulfonate;6-[4-[2-(ethylamino)ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile
SMILESCCN(CCOc1ccc(-c2cc3c(ncn3C)c(C#N)n2)cc1C(F)(F)F)C(=O)O.CCNCCOc1ccc(-c2cc3c(ncn3C)c(C#N)n2)cc1C(F)(F)F.Cn1cnc2c(C#N)nc(-c3ccc(OCCOS(C)(=O)=O)c(C(F)(F)F)c3)cc21
InChIInChI=1S/C20H18F3N5O3.C19H18F3N5O.C18H15F3N4O4S/c1-3-28(19(29)30)6-7-31-17-5-4-12(8-13(17)20(21,22)23)14-9-16-18(15(10-24)26-14)25-11-27(16)2;1-3-24-6-7-28-17-5-4-12(8-13(17)19(20,21)22)14-9-16-18(15(10-23)26-14)25-11-27(16)2;1-25-10-23-17-14(9-22)24-13(8-15(17)25)11-3-4-16(12(7-11)18(19,20)21)28-5-6-29-30(2,26)27/h4-5,8-9,11H,3,6-7H2,1-2H3,(H,29,30);4-5,8-9,11,24H,3,6-7H2,1-2H3;3-4,7-8,10H,5-6H2,1-2H3
InChIKeyLAYWJCGJWXPQLP-UHFFFAOYSA-N
XLogP10.30
TPSA287.13 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds18
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001263.17
LogP ≤ 510.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl-ethylcarbamic acid;2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl methanesulfonate;6-[4-[2-(ethylamino)ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile with MolForge

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Related Compounds

1-methyl-6-(4-(2-(3-oxopiperazin-1-yl)ethoxy)-3-(trifluoromethyl)phenyl)-1H-imidazo[4,5-c]pyridine-4-carbonitrile
CID 49862185
1-methyl-6-{4-[2-(2-oxooxazolidin-3-yl)-ethoxy]-3-(trifluoromethyl)-phenyl}-1H-imidazo[4,5-c]pyridine-4-carbonitrile
CID 57657539
1-Methyl-6-[4-[3-(2-morpholin-4-ylethylamino)propoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile
CID 57657559
N-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]acetamide
CID 59410653
1-Methyl-6-[4-[2-[1-(morpholine-4-carbonyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile
CID 59410666
N-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]methanesulfonamide
CID 59410678
N-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]-N-methylpyrrolidine-1-carboxamide
CID 59410681
2-(7-azabicyclo[2.2.1]heptan-7-yl)-N-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]-N-methylacetamide
CID 59410704
2-[4-(4-Cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl-ethylcarbamic acid
CID 59410705
6-[4-[2-(2,4-Dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile
CID 67100530
3-(2-(4-(4-cyano-1-methyl-1H-imidazo[4,5-c]pyridin-6-yl)-2-trifluoromethyl-phenoxy)-ethyl)-2,4-dioxo-1,3,8-triaza-spiro[4.5]decane-8-carboxylic acid tert-butyl ester
CID 67100581
1-Methyl-6-[4-[2-(2-oxopiperazin-1-yl)ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile
CID 67101259

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl-ethylcarbamic acid;2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl methanesulfonate;6-[4-[2-(ethylamino)ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile?
The IUPAC name of 2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl-ethylcarbamic acid;2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl methanesulfonate;6-[4-[2-(ethylamino)ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile (CID 159297977) is 2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl-ethylcarbamic acid;2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl methanesulfonate;6-[4-[2-(ethylamino)ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl-ethylcarbamic acid;2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl methanesulfonate;6-[4-[2-(ethylamino)ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile?
The canonical SMILES for 2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl-ethylcarbamic acid;2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl methanesulfonate;6-[4-[2-(ethylamino)ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile is CCN(CCOc1ccc(-c2cc3c(ncn3C)c(C#N)n2)cc1C(F)(F)F)C(=O)O.CCNCCOc1ccc(-c2cc3c(ncn3C)c(C#N)n2)cc1C(F)(F)F.Cn1cnc2c(C#N)nc(-c3ccc(OCCOS(C)(=O)=O)c(C(F)(F)F)c3)cc21.
What is the InChIKey of 2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl-ethylcarbamic acid;2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl methanesulfonate;6-[4-[2-(ethylamino)ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile?
The InChIKey is LAYWJCGJWXPQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O3.C19H18F3N5O.C18H15F3N4O4S/c1-3-28(19(29)30)6-7-31-17-5-4-12(8-13(17)20(21,22)23)14-9-16-18(15(10-24)26-14)25-11-27(16)2;1-3-24-6-7-28-17-5-4-12(8-13(17)19(20,21)22)14-9-16-18(15(10-23)26-14)25-11-27(16)2;1-25-10-23-17-14(9-22)24-13(8-15(17)25)11-3-4-16(12(7-11)18(19,20)21)28-5-6-29-30(2,26)27/h4-5,8-9,11H,3,6-7H2,1-2H3,(H,29,30);4-5,8-9,11,24H,3,6-7H2,1-2H3;3-4,7-8,10H,5-6H2,1-2H3.
What are the key properties of 2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl-ethylcarbamic acid;2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl methanesulfonate;6-[4-[2-(ethylamino)ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile?
2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl-ethylcarbamic acid;2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl methanesulfonate;6-[4-[2-(ethylamino)ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile has a molecular weight of 1263.17 g/mol, XLogP of 10.30, 18 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl-ethylcarbamic acid;2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl methanesulfonate;6-[4-[2-(ethylamino)ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile is sourced from PubChem (CID 159297977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).