2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl methanesulfonate;N-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]-N-methylpropanamide;1-methyl-6-[4-[2-(methylamino)ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile

C57H51F9N14O7S — CID 158225208

About 2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl methanesulfonate;N-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]-N-methylpropanamide;1-methyl-6-[4-[2-(methylamino)ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile

2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl methanesulfonate;N-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]-N-methylpropanamide;1-methyl-6-[4-[2-(methylamino)ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile (PubChem CID 158225208) has the molecular formula C57H51F9N14O7S and a molecular weight of 1247.17 g/mol. Its IUPAC name is 2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl methanesulfonate;N-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]-N-methylpropanamide;1-methyl-6-[4-[2-(methylamino)ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile.

Molecular Properties

• Compound Name: 2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl methanesulfonate;N-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]-N-methylpropanamide;1-methyl-6-[4-[2-(methylamino)ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile
• PubChem CID: 158225208
• Molecular Formula: C57H51F9N14O7S
• Molecular Weight: 1247.17 g/mol
• Exact Mass: 1246.36
• IUPAC Name: 2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl methanesulfonate;N-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]-N-methylpropanamide;1-methyl-6-[4-[2-(methylamino)ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile
• SMILES: CCC(=O)N(C)CCOc1ccc(-c2cc3c(ncn3C)c(C#N)n2)cc1C(F)(F)F.CNCCOc1ccc(-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
• InChI: InChI=1S/C21H20F3N5O2.C18H16F3N5O.C18H15F3N4O4S/c1-4-19(30)28(2)7-8-31-18-6-5-13(9-14(18)21(22,23)24)15-10-17-20(16(11-25)27-15)26-12-29(17)3;1-23-5-6-27-16-4-3-11(7-12(16)18(19,20)21)13-8-15-17(14(9-22)25-13)24-10-26(15)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/h5-6,9-10,12H,4,7-8H2,1-3H3;3-4,7-8,10,23H,5-6H2,1-2H3;3-4,7-8,10H,5-6H2,1-2H3
• InChIKey: GDSCZUVIVUOFBA-UHFFFAOYSA-N
• XLogP: 9.78
• TPSA: 266.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 17
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1247.17
LogP ≤ 5	9.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

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 methanesulfonate;N-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]-N-methylpropanamide;1-methyl-6-[4-[2-(methylamino)ethoxy]-3-(trifluoromethyl)phenyl]imidazo[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 methanesulfonate;N-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]-N-methylpropanamide;1-methyl-6-[4-[2-(methylamino)ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile (CID 158225208) is 2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl methanesulfonate;N-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]-N-methylpropanamide;1-methyl-6-[4-[2-(methylamino)ethoxy]-3-(trifluoromethyl)phenyl]imidazo[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 methanesulfonate;N-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]-N-methylpropanamide;1-methyl-6-[4-[2-(methylamino)ethoxy]-3-(trifluoromethyl)phenyl]imidazo[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 methanesulfonate;N-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]-N-methylpropanamide;1-methyl-6-[4-[2-(methylamino)ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile is CCC(=O)N(C)CCOc1ccc(-c2cc3c(ncn3C)c(C#N)n2)cc1C(F)(F)F.CNCCOc1ccc(-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 methanesulfonate;N-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]-N-methylpropanamide;1-methyl-6-[4-[2-(methylamino)ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile?

The InChIKey is GDSCZUVIVUOFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O2.C18H16F3N5O.C18H15F3N4O4S/c1-4-19(30)28(2)7-8-31-18-6-5-13(9-14(18)21(22,23)24)15-10-17-20(16(11-25)27-15)26-12-29(17)3;1-23-5-6-27-16-4-3-11(7-12(16)18(19,20)21)13-8-15-17(14(9-22)25-13)24-10-26(15)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/h5-6,9-10,12H,4,7-8H2,1-3H3;3-4,7-8,10,23H,5-6H2,1-2H3;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 methanesulfonate;N-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]-N-methylpropanamide;1-methyl-6-[4-[2-(methylamino)ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile?

2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl methanesulfonate;N-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]-N-methylpropanamide;1-methyl-6-[4-[2-(methylamino)ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile has a molecular weight of 1247.17 g/mol, XLogP of 9.78, 17 rotatable bonds, 1 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 methanesulfonate;N-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]-N-methylpropanamide;1-methyl-6-[4-[2-(methylamino)ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile is sourced from PubChem (CID 158225208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).