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

C39H32F6N10O5S — CID 158101003

About 2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl methanesulfonate;1-methyl-6-[4-[2-(2-methylimidazol-1-yl)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;1-methyl-6-[4-[2-(2-methylimidazol-1-yl)ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile (PubChem CID 158101003) has the molecular formula C39H32F6N10O5S and a molecular weight of 866.80 g/mol. Its IUPAC name is 2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl methanesulfonate;1-methyl-6-[4-[2-(2-methylimidazol-1-yl)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;1-methyl-6-[4-[2-(2-methylimidazol-1-yl)ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile
• PubChem CID: 158101003
• Molecular Formula: C39H32F6N10O5S
• Molecular Weight: 866.80 g/mol
• Exact Mass: 866.22
• IUPAC Name: 2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl methanesulfonate;1-methyl-6-[4-[2-(2-methylimidazol-1-yl)ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile
• SMILES: Cc1nccn1CCOc1ccc(-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/C21H17F3N6O.C18H15F3N4O4S/c1-13-26-5-6-30(13)7-8-31-19-4-3-14(9-15(19)21(22,23)24)16-10-18-20(17(11-25)28-16)27-12-29(18)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/h3-6,9-10,12H,7-8H2,1-2H3;3-4,7-8,10H,5-6H2,1-2H3
• InChIKey: FPGFYDGQCMDMAX-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 188.65 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	866.80
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

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;1-methyl-6-[4-[2-(2-methylimidazol-1-yl)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;1-methyl-6-[4-[2-(2-methylimidazol-1-yl)ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile (CID 158101003) is 2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl methanesulfonate;1-methyl-6-[4-[2-(2-methylimidazol-1-yl)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;1-methyl-6-[4-[2-(2-methylimidazol-1-yl)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;1-methyl-6-[4-[2-(2-methylimidazol-1-yl)ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile is Cc1nccn1CCOc1ccc(-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;1-methyl-6-[4-[2-(2-methylimidazol-1-yl)ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile?

The InChIKey is FPGFYDGQCMDMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N6O.C18H15F3N4O4S/c1-13-26-5-6-30(13)7-8-31-19-4-3-14(9-15(19)21(22,23)24)16-10-18-20(17(11-25)28-16)27-12-29(18)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/h3-6,9-10,12H,7-8H2,1-2H3;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;1-methyl-6-[4-[2-(2-methylimidazol-1-yl)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;1-methyl-6-[4-[2-(2-methylimidazol-1-yl)ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile has a molecular weight of 866.80 g/mol, XLogP of 6.99, 11 rotatable bonds, 0 hydrogen bond donors, and 15 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;1-methyl-6-[4-[2-(2-methylimidazol-1-yl)ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile is sourced from PubChem (CID 158101003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).