3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl methanesulfonate;1-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]-N-methylpiperidine-4-carboxamide;hydrochloride

C44H45ClF6N10O6S — CID 158243179

About 3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl methanesulfonate;1-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]-N-methylpiperidine-4-carboxamide;hydrochloride

3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl methanesulfonate;1-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]-N-methylpiperidine-4-carboxamide;hydrochloride (PubChem CID 158243179) has the molecular formula C44H45ClF6N10O6S and a molecular weight of 991.42 g/mol. Its IUPAC name is 3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl methanesulfonate;1-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]-N-methylpiperidine-4-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: 3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl methanesulfonate;1-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]-N-methylpiperidine-4-carboxamide;hydrochloride
• PubChem CID: 158243179
• Molecular Formula: C44H45ClF6N10O6S
• Molecular Weight: 991.42 g/mol
• Exact Mass: 990.28
• IUPAC Name: 3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl methanesulfonate;1-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]-N-methylpiperidine-4-carboxamide;hydrochloride
• SMILES: CNC(=O)C1CCN(CCCOc2ccc(-c3cc4c(ncn4C)c(C#N)n3)cc2C(F)(F)F)CC1.Cl.Cn1cnc2c(C#N)nc(-c3ccc(OCCCOS(C)(=O)=O)c(C(F)(F)F)c3)cc21
• InChI: InChI=1S/C25H27F3N6O2.C19H17F3N4O4S.ClH/c1-30-24(35)16-6-9-34(10-7-16)8-3-11-36-22-5-4-17(12-18(22)25(26,27)28)19-13-21-23(20(14-29)32-19)31-15-33(21)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;/h4-5,12-13,15-16H,3,6-11H2,1-2H3,(H,30,35);4-5,8-9,11H,3,6-7H2,1-2H3;1H
• InChIKey: PEJAKYAAPXHCDX-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 203.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	991.42
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	1
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 3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl methanesulfonate;1-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]-N-methylpiperidine-4-carboxamide;hydrochloride?

The IUPAC name of 3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl methanesulfonate;1-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]-N-methylpiperidine-4-carboxamide;hydrochloride (CID 158243179) is 3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl methanesulfonate;1-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]-N-methylpiperidine-4-carboxamide;hydrochloride.

What is the SMILES notation for 3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl methanesulfonate;1-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]-N-methylpiperidine-4-carboxamide;hydrochloride?

The canonical SMILES for 3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl methanesulfonate;1-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]-N-methylpiperidine-4-carboxamide;hydrochloride is CNC(=O)C1CCN(CCCOc2ccc(-c3cc4c(ncn4C)c(C#N)n3)cc2C(F)(F)F)CC1.Cl.Cn1cnc2c(C#N)nc(-c3ccc(OCCCOS(C)(=O)=O)c(C(F)(F)F)c3)cc21.

What is the InChIKey of 3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl methanesulfonate;1-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]-N-methylpiperidine-4-carboxamide;hydrochloride?

The InChIKey is PEJAKYAAPXHCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N6O2.C19H17F3N4O4S.ClH/c1-30-24(35)16-6-9-34(10-7-16)8-3-11-36-22-5-4-17(12-18(22)25(26,27)28)19-13-21-23(20(14-29)32-19)31-15-33(21)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;/h4-5,12-13,15-16H,3,6-11H2,1-2H3,(H,30,35);4-5,8-9,11H,3,6-7H2,1-2H3;1H.

What are the key properties of 3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl methanesulfonate;1-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]-N-methylpiperidine-4-carboxamide;hydrochloride?

3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl methanesulfonate;1-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]-N-methylpiperidine-4-carboxamide;hydrochloride has a molecular weight of 991.42 g/mol, XLogP of 7.45, 14 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl methanesulfonate;1-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]-N-methylpiperidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 158243179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).