2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl methanesulfonate;6-[4-[2-(6,9-diazaspiro[4.5]decan-9-yl)ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile;1,1,1,4,4,4-hexafluorobutane-2,3-dione;6-[4-(2-hydroxyethoxy)-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile

C64H55F15N14O9S — CID 157431632

About 2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl methanesulfonate;6-[4-[2-(6,9-diazaspiro[4.5]decan-9-yl)ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile;1,1,1,4,4,4-hexafluorobutane-2,3-dione;6-[4-(2-hydroxyethoxy)-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 methanesulfonate;6-[4-[2-(6,9-diazaspiro[4.5]decan-9-yl)ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile;1,1,1,4,4,4-hexafluorobutane-2,3-dione;6-[4-(2-hydroxyethoxy)-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile (PubChem CID 157431632) has the molecular formula C64H55F15N14O9S and a molecular weight of 1481.27 g/mol. Its IUPAC name is 2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl methanesulfonate;6-[4-[2-(6,9-diazaspiro[4.5]decan-9-yl)ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile;1,1,1,4,4,4-hexafluorobutane-2,3-dione;6-[4-(2-hydroxyethoxy)-3-(trifluoromethyl)phenyl]-1-methylimidazo[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;6-[4-[2-(6,9-diazaspiro[4.5]decan-9-yl)ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile;1,1,1,4,4,4-hexafluorobutane-2,3-dione;6-[4-(2-hydroxyethoxy)-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile
• PubChem CID: 157431632
• Molecular Formula: C64H55F15N14O9S
• Molecular Weight: 1481.27 g/mol
• Exact Mass: 1480.38
• IUPAC Name: 2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl methanesulfonate;6-[4-[2-(6,9-diazaspiro[4.5]decan-9-yl)ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile;1,1,1,4,4,4-hexafluorobutane-2,3-dione;6-[4-(2-hydroxyethoxy)-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile
• SMILES: Cn1cnc2c(C#N)nc(-c3ccc(OCCN4CCNC5(CCCC5)C4)c(C(F)(F)F)c3)cc21.Cn1cnc2c(C#N)nc(-c3ccc(OCCO)c(C(F)(F)F)c3)cc21.Cn1cnc2c(C#N)nc(-c3ccc(OCCOS(C)(=O)=O)c(C(F)(F)F)c3)cc21.O=C(C(=O)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C25H27F3N6O.C18H15F3N4O4S.C17H13F3N4O2.C4F6O2/c1-33-16-30-23-20(14-29)32-19(13-21(23)33)17-4-5-22(18(12-17)25(26,27)28)35-11-10-34-9-8-31-24(15-34)6-2-3-7-24;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;1-24-9-22-16-13(8-21)23-12(7-14(16)24)10-2-3-15(26-5-4-25)11(6-10)17(18,19)20;5-3(6,7)1(11)2(12)4(8,9)10/h4-5,12-13,16,31H,2-3,6-11,15H2,1H3;3-4,7-8,10H,5-6H2,1-2H3;2-3,6-7,9,25H,4-5H2,1H3
• InChIKey: BQPLOZWESCVDFJ-UHFFFAOYSA-N
• XLogP: 11.15
• TPSA: 304.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 16
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1481.27
LogP ≤ 5	11.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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;6-[4-[2-(6,9-diazaspiro[4.5]decan-9-yl)ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile;1,1,1,4,4,4-hexafluorobutane-2,3-dione;6-[4-(2-hydroxyethoxy)-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 methanesulfonate;6-[4-[2-(6,9-diazaspiro[4.5]decan-9-yl)ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile;1,1,1,4,4,4-hexafluorobutane-2,3-dione;6-[4-(2-hydroxyethoxy)-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile (CID 157431632) is 2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl methanesulfonate;6-[4-[2-(6,9-diazaspiro[4.5]decan-9-yl)ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile;1,1,1,4,4,4-hexafluorobutane-2,3-dione;6-[4-(2-hydroxyethoxy)-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 methanesulfonate;6-[4-[2-(6,9-diazaspiro[4.5]decan-9-yl)ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile;1,1,1,4,4,4-hexafluorobutane-2,3-dione;6-[4-(2-hydroxyethoxy)-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 methanesulfonate;6-[4-[2-(6,9-diazaspiro[4.5]decan-9-yl)ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile;1,1,1,4,4,4-hexafluorobutane-2,3-dione;6-[4-(2-hydroxyethoxy)-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile is Cn1cnc2c(C#N)nc(-c3ccc(OCCN4CCNC5(CCCC5)C4)c(C(F)(F)F)c3)cc21.Cn1cnc2c(C#N)nc(-c3ccc(OCCO)c(C(F)(F)F)c3)cc21.Cn1cnc2c(C#N)nc(-c3ccc(OCCOS(C)(=O)=O)c(C(F)(F)F)c3)cc21.O=C(C(=O)C(F)(F)F)C(F)(F)F.

What is the InChIKey of 2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl methanesulfonate;6-[4-[2-(6,9-diazaspiro[4.5]decan-9-yl)ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile;1,1,1,4,4,4-hexafluorobutane-2,3-dione;6-[4-(2-hydroxyethoxy)-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile?

The InChIKey is BQPLOZWESCVDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N6O.C18H15F3N4O4S.C17H13F3N4O2.C4F6O2/c1-33-16-30-23-20(14-29)32-19(13-21(23)33)17-4-5-22(18(12-17)25(26,27)28)35-11-10-34-9-8-31-24(15-34)6-2-3-7-24;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;1-24-9-22-16-13(8-21)23-12(7-14(16)24)10-2-3-15(26-5-4-25)11(6-10)17(18,19)20;5-3(6,7)1(11)2(12)4(8,9)10/h4-5,12-13,16,31H,2-3,6-11,15H2,1H3;3-4,7-8,10H,5-6H2,1-2H3;2-3,6-7,9,25H,4-5H2,1H3;.

What are the key properties of 2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl methanesulfonate;6-[4-[2-(6,9-diazaspiro[4.5]decan-9-yl)ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile;1,1,1,4,4,4-hexafluorobutane-2,3-dione;6-[4-(2-hydroxyethoxy)-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 methanesulfonate;6-[4-[2-(6,9-diazaspiro[4.5]decan-9-yl)ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile;1,1,1,4,4,4-hexafluorobutane-2,3-dione;6-[4-(2-hydroxyethoxy)-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile has a molecular weight of 1481.27 g/mol, XLogP of 11.15, 16 rotatable bonds, 2 hydrogen bond donors, and 23 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;6-[4-[2-(6,9-diazaspiro[4.5]decan-9-yl)ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile;1,1,1,4,4,4-hexafluorobutane-2,3-dione;6-[4-(2-hydroxyethoxy)-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile is sourced from PubChem (CID 157431632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).