2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2-methyl-6-(trifluoromethyl)pyrrolo[3,2-b]pyridin-3-yl]ethanone

C23H21F3N4O2 — CID 140752214

About 2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2-methyl-6-(trifluoromethyl)pyrrolo[3,2-b]pyridin-3-yl]ethanone

2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2-methyl-6-(trifluoromethyl)pyrrolo[3,2-b]pyridin-3-yl]ethanone (PubChem CID 140752214) has the molecular formula C23H21F3N4O2 and a molecular weight of 442.44 g/mol. Its IUPAC name is 2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2-methyl-6-(trifluoromethyl)pyrrolo[3,2-b]pyridin-3-yl]ethanone.

Molecular Properties

• Compound Name: 2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2-methyl-6-(trifluoromethyl)pyrrolo[3,2-b]pyridin-3-yl]ethanone
• PubChem CID: 140752214
• Molecular Formula: C23H21F3N4O2
• Molecular Weight: 442.44 g/mol
• Exact Mass: 442.16
• IUPAC Name: 2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2-methyl-6-(trifluoromethyl)pyrrolo[3,2-b]pyridin-3-yl]ethanone
• SMILES: [C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(O)CC3)c3ncc(C(F)(F)F)cc32)cc1
• InChI: InChI=1S/C23H21F3N4O2/c1-14-21(20(32)13-29-9-7-18(31)8-10-29)22-19(11-15(12-28-22)23(24,25)26)30(14)17-5-3-16(27-2)4-6-17/h3-6,11-12,18,31H,7-10,13H2,1H3
• InChIKey: WSUPKKBVCYHDJQ-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 62.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.44
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2-methyl-6-(trifluoromethyl)pyrrolo[3,2-b]pyridin-3-yl]ethanone?

The IUPAC name of 2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2-methyl-6-(trifluoromethyl)pyrrolo[3,2-b]pyridin-3-yl]ethanone (CID 140752214) is 2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2-methyl-6-(trifluoromethyl)pyrrolo[3,2-b]pyridin-3-yl]ethanone.

What is the SMILES notation for 2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2-methyl-6-(trifluoromethyl)pyrrolo[3,2-b]pyridin-3-yl]ethanone?

The canonical SMILES for 2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2-methyl-6-(trifluoromethyl)pyrrolo[3,2-b]pyridin-3-yl]ethanone is [C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(O)CC3)c3ncc(C(F)(F)F)cc32)cc1.

What is the InChIKey of 2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2-methyl-6-(trifluoromethyl)pyrrolo[3,2-b]pyridin-3-yl]ethanone?

The InChIKey is WSUPKKBVCYHDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O2/c1-14-21(20(32)13-29-9-7-18(31)8-10-29)22-19(11-15(12-28-22)23(24,25)26)30(14)17-5-3-16(27-2)4-6-17/h3-6,11-12,18,31H,7-10,13H2,1H3.

What are the key properties of 2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2-methyl-6-(trifluoromethyl)pyrrolo[3,2-b]pyridin-3-yl]ethanone?

2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2-methyl-6-(trifluoromethyl)pyrrolo[3,2-b]pyridin-3-yl]ethanone has a molecular weight of 442.44 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2-methyl-6-(trifluoromethyl)pyrrolo[3,2-b]pyridin-3-yl]ethanone is sourced from PubChem (CID 140752214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).