1-methyl-6-[4-[2-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile;2,2,2-trifluoroacetaldehyde

C28H26F6N6O2S — CID 162245046

About 1-methyl-6-[4-[2-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile;2,2,2-trifluoroacetaldehyde

1-methyl-6-[4-[2-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile;2,2,2-trifluoroacetaldehyde (PubChem CID 162245046) has the molecular formula C28H26F6N6O2S and a molecular weight of 624.61 g/mol. Its IUPAC name is 1-methyl-6-[4-[2-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: 1-methyl-6-[4-[2-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile;2,2,2-trifluoroacetaldehyde
• PubChem CID: 162245046
• Molecular Formula: C28H26F6N6O2S
• Molecular Weight: 624.61 g/mol
• Exact Mass: 624.17
• IUPAC Name: 1-methyl-6-[4-[2-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile;2,2,2-trifluoroacetaldehyde
• SMILES: Cn1cnc2c(C#N)nc(-c3ccc(OCCC4CCN(Cc5nccs5)CC4)c(C(F)(F)F)c3)cc21.O=CC(F)(F)F
• InChI: InChI=1S/C26H25F3N6OS.C2HF3O/c1-34-16-32-25-21(14-30)33-20(13-22(25)34)18-2-3-23(19(12-18)26(27,28)29)36-10-6-17-4-8-35(9-5-17)15-24-31-7-11-37-24;3-2(4,5)1-6/h2-3,7,11-13,16-17H,4-6,8-10,15H2,1H3;1H
• InChIKey: ZXFJNPHIPGKAJU-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 96.93 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.61
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-[4-[2-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile;2,2,2-trifluoroacetaldehyde?

The IUPAC name of 1-methyl-6-[4-[2-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile;2,2,2-trifluoroacetaldehyde (CID 162245046) is 1-methyl-6-[4-[2-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for 1-methyl-6-[4-[2-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for 1-methyl-6-[4-[2-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile;2,2,2-trifluoroacetaldehyde is Cn1cnc2c(C#N)nc(-c3ccc(OCCC4CCN(Cc5nccs5)CC4)c(C(F)(F)F)c3)cc21.O=CC(F)(F)F.

What is the InChIKey of 1-methyl-6-[4-[2-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile;2,2,2-trifluoroacetaldehyde?

The InChIKey is ZXFJNPHIPGKAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N6OS.C2HF3O/c1-34-16-32-25-21(14-30)33-20(13-22(25)34)18-2-3-23(19(12-18)26(27,28)29)36-10-6-17-4-8-35(9-5-17)15-24-31-7-11-37-24;3-2(4,5)1-6/h2-3,7,11-13,16-17H,4-6,8-10,15H2,1H3;1H.

What are the key properties of 1-methyl-6-[4-[2-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile;2,2,2-trifluoroacetaldehyde?

1-methyl-6-[4-[2-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile;2,2,2-trifluoroacetaldehyde has a molecular weight of 624.61 g/mol, XLogP of 6.41, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-6-[4-[2-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 162245046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).