3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl methanesulfonate;1-methyl-6-[3-(trifluoromethyl)-4-[3-(3,3,4-trimethylpiperazin-1-yl)propoxy]phenyl]imidazo[4,5-c]pyridine-4-carbonitrile;dihydrochloride

C44H48Cl2F6N10O5S — CID 157321917

About 3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl methanesulfonate;1-methyl-6-[3-(trifluoromethyl)-4-[3-(3,3,4-trimethylpiperazin-1-yl)propoxy]phenyl]imidazo[4,5-c]pyridine-4-carbonitrile;dihydrochloride

3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl methanesulfonate;1-methyl-6-[3-(trifluoromethyl)-4-[3-(3,3,4-trimethylpiperazin-1-yl)propoxy]phenyl]imidazo[4,5-c]pyridine-4-carbonitrile;dihydrochloride (PubChem CID 157321917) has the molecular formula C44H48Cl2F6N10O5S and a molecular weight of 1013.89 g/mol. Its IUPAC name is 3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl methanesulfonate;1-methyl-6-[3-(trifluoromethyl)-4-[3-(3,3,4-trimethylpiperazin-1-yl)propoxy]phenyl]imidazo[4,5-c]pyridine-4-carbonitrile;dihydrochloride.

Molecular Properties

• Compound Name: 3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl methanesulfonate;1-methyl-6-[3-(trifluoromethyl)-4-[3-(3,3,4-trimethylpiperazin-1-yl)propoxy]phenyl]imidazo[4,5-c]pyridine-4-carbonitrile;dihydrochloride
• PubChem CID: 157321917
• Molecular Formula: C44H48Cl2F6N10O5S
• Molecular Weight: 1013.89 g/mol
• Exact Mass: 1012.28
• IUPAC Name: 3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl methanesulfonate;1-methyl-6-[3-(trifluoromethyl)-4-[3-(3,3,4-trimethylpiperazin-1-yl)propoxy]phenyl]imidazo[4,5-c]pyridine-4-carbonitrile;dihydrochloride
• SMILES: CN1CCN(CCCOc2ccc(-c3cc4c(ncn4C)c(C#N)n3)cc2C(F)(F)F)CC1(C)C.Cl.Cl.Cn1cnc2c(C#N)nc(-c3ccc(OCCCOS(C)(=O)=O)c(C(F)(F)F)c3)cc21
• InChI: InChI=1S/C25H29F3N6O.C19H17F3N4O4S.2ClH/c1-24(2)15-34(10-9-33(24)4)8-5-11-35-22-7-6-17(12-18(22)25(26,27)28)19-13-21-23(20(14-29)31-19)30-16-32(21)3;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;4-5,8-9,11H,3,6-7H2,1-2H3;2*1H
• InChIKey: PYMGTOZKFUKPQY-UHFFFAOYSA-N
• XLogP: 8.44
• TPSA: 177.31 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1013.89
LogP ≤ 5	8.44
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 3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl methanesulfonate;1-methyl-6-[3-(trifluoromethyl)-4-[3-(3,3,4-trimethylpiperazin-1-yl)propoxy]phenyl]imidazo[4,5-c]pyridine-4-carbonitrile;dihydrochloride?

The IUPAC name of 3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl methanesulfonate;1-methyl-6-[3-(trifluoromethyl)-4-[3-(3,3,4-trimethylpiperazin-1-yl)propoxy]phenyl]imidazo[4,5-c]pyridine-4-carbonitrile;dihydrochloride (CID 157321917) is 3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl methanesulfonate;1-methyl-6-[3-(trifluoromethyl)-4-[3-(3,3,4-trimethylpiperazin-1-yl)propoxy]phenyl]imidazo[4,5-c]pyridine-4-carbonitrile;dihydrochloride.

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

The canonical SMILES for 3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl methanesulfonate;1-methyl-6-[3-(trifluoromethyl)-4-[3-(3,3,4-trimethylpiperazin-1-yl)propoxy]phenyl]imidazo[4,5-c]pyridine-4-carbonitrile;dihydrochloride is CN1CCN(CCCOc2ccc(-c3cc4c(ncn4C)c(C#N)n3)cc2C(F)(F)F)CC1(C)C.Cl.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-methyl-6-[3-(trifluoromethyl)-4-[3-(3,3,4-trimethylpiperazin-1-yl)propoxy]phenyl]imidazo[4,5-c]pyridine-4-carbonitrile;dihydrochloride?

The InChIKey is PYMGTOZKFUKPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N6O.C19H17F3N4O4S.2ClH/c1-24(2)15-34(10-9-33(24)4)8-5-11-35-22-7-6-17(12-18(22)25(26,27)28)19-13-21-23(20(14-29)31-19)30-16-32(21)3;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;4-5,8-9,11H,3,6-7H2,1-2H3;2*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-methyl-6-[3-(trifluoromethyl)-4-[3-(3,3,4-trimethylpiperazin-1-yl)propoxy]phenyl]imidazo[4,5-c]pyridine-4-carbonitrile;dihydrochloride?

3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl methanesulfonate;1-methyl-6-[3-(trifluoromethyl)-4-[3-(3,3,4-trimethylpiperazin-1-yl)propoxy]phenyl]imidazo[4,5-c]pyridine-4-carbonitrile;dihydrochloride has a molecular weight of 1013.89 g/mol, XLogP of 8.44, 13 rotatable bonds, 0 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-methyl-6-[3-(trifluoromethyl)-4-[3-(3,3,4-trimethylpiperazin-1-yl)propoxy]phenyl]imidazo[4,5-c]pyridine-4-carbonitrile;dihydrochloride is sourced from PubChem (CID 157321917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).