6-[4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-3-(trifluoromethyl)phenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile;dihydrochloride

C23H28Cl2F3N7O2 — CID 53328233

About 6-[4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-3-(trifluoromethyl)phenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile;dihydrochloride

6-[4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-3-(trifluoromethyl)phenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile;dihydrochloride (PubChem CID 53328233) has the molecular formula C23H28Cl2F3N7O2 and a molecular weight of 562.42 g/mol. Its IUPAC name is 6-[4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-3-(trifluoromethyl)phenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile;dihydrochloride.

Molecular Properties

• Compound Name: 6-[4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-3-(trifluoromethyl)phenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile;dihydrochloride
• PubChem CID: 53328233
• Molecular Formula: C23H28Cl2F3N7O2
• Molecular Weight: 562.42 g/mol
• Exact Mass: 561.16
• IUPAC Name: 6-[4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-3-(trifluoromethyl)phenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile;dihydrochloride
• SMILES: Cl.Cl.Cn1nnc2c(C#N)nc(-c3ccc(OCCCN4CCN(CCO)CC4)c(C(F)(F)F)c3)cc21
• InChI: InChI=1S/C23H26F3N7O2.2ClH/c1-31-20-14-18(28-19(15-27)22(20)29-30-31)16-3-4-21(17(13-16)23(24,25)26)35-12-2-5-32-6-8-33(9-7-32)10-11-34;;/h3-4,13-14,34H,2,5-12H2,1H3;2*1H
• InChIKey: CINSLZRDMIWMCK-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 103.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.42
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-3-(trifluoromethyl)phenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile;dihydrochloride?

The IUPAC name of 6-[4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-3-(trifluoromethyl)phenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile;dihydrochloride (CID 53328233) is 6-[4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-3-(trifluoromethyl)phenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile;dihydrochloride.

What is the SMILES notation for 6-[4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-3-(trifluoromethyl)phenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile;dihydrochloride?

The canonical SMILES for 6-[4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-3-(trifluoromethyl)phenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile;dihydrochloride is Cl.Cl.Cn1nnc2c(C#N)nc(-c3ccc(OCCCN4CCN(CCO)CC4)c(C(F)(F)F)c3)cc21.

What is the InChIKey of 6-[4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-3-(trifluoromethyl)phenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile;dihydrochloride?

The InChIKey is CINSLZRDMIWMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N7O2.2ClH/c1-31-20-14-18(28-19(15-27)22(20)29-30-31)16-3-4-21(17(13-16)23(24,25)26)35-12-2-5-32-6-8-33(9-7-32)10-11-34;;/h3-4,13-14,34H,2,5-12H2,1H3;2*1H.

What are the key properties of 6-[4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-3-(trifluoromethyl)phenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile;dihydrochloride?

6-[4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-3-(trifluoromethyl)phenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile;dihydrochloride has a molecular weight of 562.42 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-3-(trifluoromethyl)phenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile;dihydrochloride is sourced from PubChem (CID 53328233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).