4-[2-[4-amino-2-[[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidine-1-carbaldehyde

C22H22F3N5O3S — CID 88901811

About 4-[2-[4-amino-2-[[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidine-1-carbaldehyde

4-[2-[4-amino-2-[[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidine-1-carbaldehyde (PubChem CID 88901811) has the molecular formula C22H22F3N5O3S and a molecular weight of 493.51 g/mol. Its IUPAC name is 4-[2-[4-amino-2-[[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidine-1-carbaldehyde.

Molecular Properties

• Compound Name: 4-[2-[4-amino-2-[[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidine-1-carbaldehyde
• PubChem CID: 88901811
• Molecular Formula: C22H22F3N5O3S
• Molecular Weight: 493.51 g/mol
• Exact Mass: 493.14
• IUPAC Name: 4-[2-[4-amino-2-[[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidine-1-carbaldehyde
• SMILES: Nc1nccc2c1nc(Sc1cc3c(cc1C(F)(F)F)OCO3)n2CCC1CCN(C=O)CC1
• InChI: InChI=1S/C22H22F3N5O3S/c23-22(24,25)14-9-16-17(33-12-32-16)10-18(14)34-21-28-19-15(1-5-27-20(19)26)30(21)8-4-13-2-6-29(11-31)7-3-13/h1,5,9-11,13H,2-4,6-8,12H2,(H2,26,27)
• InChIKey: NBUGQJAMLXYHFB-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 95.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.51
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-amino-2-[[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidine-1-carbaldehyde?

The IUPAC name of 4-[2-[4-amino-2-[[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidine-1-carbaldehyde (CID 88901811) is 4-[2-[4-amino-2-[[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidine-1-carbaldehyde.

What is the SMILES notation for 4-[2-[4-amino-2-[[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidine-1-carbaldehyde?

The canonical SMILES for 4-[2-[4-amino-2-[[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidine-1-carbaldehyde is Nc1nccc2c1nc(Sc1cc3c(cc1C(F)(F)F)OCO3)n2CCC1CCN(C=O)CC1.

What is the InChIKey of 4-[2-[4-amino-2-[[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidine-1-carbaldehyde?

The InChIKey is NBUGQJAMLXYHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O3S/c23-22(24,25)14-9-16-17(33-12-32-16)10-18(14)34-21-28-19-15(1-5-27-20(19)26)30(21)8-4-13-2-6-29(11-31)7-3-13/h1,5,9-11,13H,2-4,6-8,12H2,(H2,26,27).

What are the key properties of 4-[2-[4-amino-2-[[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidine-1-carbaldehyde?

4-[2-[4-amino-2-[[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidine-1-carbaldehyde has a molecular weight of 493.51 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-amino-2-[[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidine-1-carbaldehyde is sourced from PubChem (CID 88901811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).