N-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]-N-ethylacetamide;3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl methanesulfonate;6-[4-[3-(ethylamino)propoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile

C61H59F9N14O7S — CID 158865457

About N-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]-N-ethylacetamide;3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl methanesulfonate;6-[4-[3-(ethylamino)propoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile

N-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]-N-ethylacetamide;3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl methanesulfonate;6-[4-[3-(ethylamino)propoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile (PubChem CID 158865457) has the molecular formula C61H59F9N14O7S and a molecular weight of 1303.28 g/mol. Its IUPAC name is N-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]-N-ethylacetamide;3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl methanesulfonate;6-[4-[3-(ethylamino)propoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile.

Molecular Properties

• Compound Name: N-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]-N-ethylacetamide;3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl methanesulfonate;6-[4-[3-(ethylamino)propoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile
• PubChem CID: 158865457
• Molecular Formula: C61H59F9N14O7S
• Molecular Weight: 1303.28 g/mol
• Exact Mass: 1302.43
• IUPAC Name: N-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]-N-ethylacetamide;3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl methanesulfonate;6-[4-[3-(ethylamino)propoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile
• SMILES: CCN(CCCOc1ccc(-c2cc3c(ncn3C)c(C#N)n2)cc1C(F)(F)F)C(C)=O.CCNCCCOc1ccc(-c2cc3c(ncn3C)c(C#N)n2)cc1C(F)(F)F.Cn1cnc2c(C#N)nc(-c3ccc(OCCCOS(C)(=O)=O)c(C(F)(F)F)c3)cc21
• InChI: InChI=1S/C22H22F3N5O2.C20H20F3N5O.C19H17F3N4O4S/c1-4-30(14(2)31)8-5-9-32-20-7-6-15(10-16(20)22(23,24)25)17-11-19-21(18(12-26)28-17)27-13-29(19)3;1-3-25-7-4-8-29-18-6-5-13(9-14(18)20(21,22)23)15-10-17-19(16(11-24)27-15)26-12-28(17)2;1-26-11-24-18-15(10-23)25-14(9-16(18)26)12-4-5-17(13(8-12)19(20,21)22)29-6-3-7-30-31(2,27)28/h6-7,10-11,13H,4-5,8-9H2,1-3H3;5-6,9-10,12,25H,3-4,7-8H2,1-2H3;4-5,8-9,11H,3,6-7H2,1-2H3
• InChIKey: JBEDJHWDVWZWEC-UHFFFAOYSA-N
• XLogP: 11.34
• TPSA: 266.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 21
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1303.28
LogP ≤ 5	11.34
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 N-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]-N-ethylacetamide;3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl methanesulfonate;6-[4-[3-(ethylamino)propoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile?

The IUPAC name of N-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]-N-ethylacetamide;3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl methanesulfonate;6-[4-[3-(ethylamino)propoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile (CID 158865457) is N-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]-N-ethylacetamide;3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl methanesulfonate;6-[4-[3-(ethylamino)propoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile.

What is the SMILES notation for N-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]-N-ethylacetamide;3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl methanesulfonate;6-[4-[3-(ethylamino)propoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile?

The canonical SMILES for N-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]-N-ethylacetamide;3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl methanesulfonate;6-[4-[3-(ethylamino)propoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile is CCN(CCCOc1ccc(-c2cc3c(ncn3C)c(C#N)n2)cc1C(F)(F)F)C(C)=O.CCNCCCOc1ccc(-c2cc3c(ncn3C)c(C#N)n2)cc1C(F)(F)F.Cn1cnc2c(C#N)nc(-c3ccc(OCCCOS(C)(=O)=O)c(C(F)(F)F)c3)cc21.

What is the InChIKey of N-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]-N-ethylacetamide;3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl methanesulfonate;6-[4-[3-(ethylamino)propoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile?

The InChIKey is JBEDJHWDVWZWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O2.C20H20F3N5O.C19H17F3N4O4S/c1-4-30(14(2)31)8-5-9-32-20-7-6-15(10-16(20)22(23,24)25)17-11-19-21(18(12-26)28-17)27-13-29(19)3;1-3-25-7-4-8-29-18-6-5-13(9-14(18)20(21,22)23)15-10-17-19(16(11-24)27-15)26-12-28(17)2;1-26-11-24-18-15(10-23)25-14(9-16(18)26)12-4-5-17(13(8-12)19(20,21)22)29-6-3-7-30-31(2,27)28/h6-7,10-11,13H,4-5,8-9H2,1-3H3;5-6,9-10,12,25H,3-4,7-8H2,1-2H3;4-5,8-9,11H,3,6-7H2,1-2H3.

What are the key properties of N-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]-N-ethylacetamide;3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl methanesulfonate;6-[4-[3-(ethylamino)propoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile?

N-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]-N-ethylacetamide;3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl methanesulfonate;6-[4-[3-(ethylamino)propoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile has a molecular weight of 1303.28 g/mol, XLogP of 11.34, 21 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]-N-ethylacetamide;3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl methanesulfonate;6-[4-[3-(ethylamino)propoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile is sourced from PubChem (CID 158865457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).