tert-butyl 4-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]-3-oxopiperazine-1-carboxylate;3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl methanesulfonate;1-methyl-6-[4-[3-(2-oxopiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile;hydrochloride

C68H68ClF9N16O10S — CID 158908171

About tert-butyl 4-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]-3-oxopiperazine-1-carboxylate;3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl methanesulfonate;1-methyl-6-[4-[3-(2-oxopiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile;hydrochloride

tert-butyl 4-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]-3-oxopiperazine-1-carboxylate;3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl methanesulfonate;1-methyl-6-[4-[3-(2-oxopiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile;hydrochloride (PubChem CID 158908171) has the molecular formula C68H68ClF9N16O10S and a molecular weight of 1507.90 g/mol. Its IUPAC name is tert-butyl 4-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]-3-oxopiperazine-1-carboxylate;3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl methanesulfonate;1-methyl-6-[4-[3-(2-oxopiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]-3-oxopiperazine-1-carboxylate;3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl methanesulfonate;1-methyl-6-[4-[3-(2-oxopiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile;hydrochloride
• PubChem CID: 158908171
• Molecular Formula: C68H68ClF9N16O10S
• Molecular Weight: 1507.90 g/mol
• Exact Mass: 1506.46
• IUPAC Name: tert-butyl 4-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]-3-oxopiperazine-1-carboxylate;3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl methanesulfonate;1-methyl-6-[4-[3-(2-oxopiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile;hydrochloride
• SMILES: Cl.Cn1cnc2c(C#N)nc(-c3ccc(OCCCN4CCN(C(=O)OC(C)(C)C)CC4=O)c(C(F)(F)F)c3)cc21.Cn1cnc2c(C#N)nc(-c3ccc(OCCCN4CCNCC4=O)c(C(F)(F)F)c3)cc21.Cn1cnc2c(C#N)nc(-c3ccc(OCCCOS(C)(=O)=O)c(C(F)(F)F)c3)cc21
• InChI: InChI=1S/C27H29F3N6O4.C22H21F3N6O2.C19H17F3N4O4S.ClH/c1-26(2,3)40-25(38)36-10-9-35(23(37)15-36)8-5-11-39-22-7-6-17(12-18(22)27(28,29)30)19-13-21-24(20(14-31)33-19)32-16-34(21)4;1-30-13-28-21-17(11-26)29-16(10-18(21)30)14-3-4-19(15(9-14)22(23,24)25)33-8-2-6-31-7-5-27-12-20(31)32;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;/h6-7,12-13,16H,5,8-11,15H2,1-4H3;3-4,9-10,13,27H,2,5-8,12H2,1H3;4-5,8-9,11H,3,6-7H2,1-2H3;1H
• InChIKey: IRIVUTJABKSJAN-UHFFFAOYSA-N
• XLogP: 10.79
• TPSA: 316.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 23
• Rotatable Bonds: 19
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1507.90
LogP ≤ 5	10.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	23

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 tert-butyl 4-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]-3-oxopiperazine-1-carboxylate;3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl methanesulfonate;1-methyl-6-[4-[3-(2-oxopiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile;hydrochloride?

The IUPAC name of tert-butyl 4-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]-3-oxopiperazine-1-carboxylate;3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl methanesulfonate;1-methyl-6-[4-[3-(2-oxopiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile;hydrochloride (CID 158908171) is tert-butyl 4-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]-3-oxopiperazine-1-carboxylate;3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl methanesulfonate;1-methyl-6-[4-[3-(2-oxopiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile;hydrochloride.

What is the SMILES notation for tert-butyl 4-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]-3-oxopiperazine-1-carboxylate;3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl methanesulfonate;1-methyl-6-[4-[3-(2-oxopiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile;hydrochloride?

The canonical SMILES for tert-butyl 4-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]-3-oxopiperazine-1-carboxylate;3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl methanesulfonate;1-methyl-6-[4-[3-(2-oxopiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile;hydrochloride is Cl.Cn1cnc2c(C#N)nc(-c3ccc(OCCCN4CCN(C(=O)OC(C)(C)C)CC4=O)c(C(F)(F)F)c3)cc21.Cn1cnc2c(C#N)nc(-c3ccc(OCCCN4CCNCC4=O)c(C(F)(F)F)c3)cc21.Cn1cnc2c(C#N)nc(-c3ccc(OCCCOS(C)(=O)=O)c(C(F)(F)F)c3)cc21.

What is the InChIKey of tert-butyl 4-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]-3-oxopiperazine-1-carboxylate;3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl methanesulfonate;1-methyl-6-[4-[3-(2-oxopiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile;hydrochloride?

The InChIKey is IRIVUTJABKSJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N6O4.C22H21F3N6O2.C19H17F3N4O4S.ClH/c1-26(2,3)40-25(38)36-10-9-35(23(37)15-36)8-5-11-39-22-7-6-17(12-18(22)27(28,29)30)19-13-21-24(20(14-31)33-19)32-16-34(21)4;1-30-13-28-21-17(11-26)29-16(10-18(21)30)14-3-4-19(15(9-14)22(23,24)25)33-8-2-6-31-7-5-27-12-20(31)32;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;/h6-7,12-13,16H,5,8-11,15H2,1-4H3;3-4,9-10,13,27H,2,5-8,12H2,1H3;4-5,8-9,11H,3,6-7H2,1-2H3;1H.

What are the key properties of tert-butyl 4-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]-3-oxopiperazine-1-carboxylate;3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl methanesulfonate;1-methyl-6-[4-[3-(2-oxopiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile;hydrochloride?

tert-butyl 4-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]-3-oxopiperazine-1-carboxylate;3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl methanesulfonate;1-methyl-6-[4-[3-(2-oxopiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile;hydrochloride has a molecular weight of 1507.90 g/mol, XLogP of 10.79, 19 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]-3-oxopiperazine-1-carboxylate;3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl methanesulfonate;1-methyl-6-[4-[3-(2-oxopiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile;hydrochloride is sourced from PubChem (CID 158908171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).