4-[4-[[4-(3-hydroxyprop-1-ynyl)-2-(trifluoromethyl)phenoxy]methyl]-3-methoxyphenyl]-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-6-one

C25H21F3N2O4 — CID 167649931

About 4-[4-[[4-(3-hydroxyprop-1-ynyl)-2-(trifluoromethyl)phenoxy]methyl]-3-methoxyphenyl]-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-6-one

4-[4-[[4-(3-hydroxyprop-1-ynyl)-2-(trifluoromethyl)phenoxy]methyl]-3-methoxyphenyl]-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-6-one (PubChem CID 167649931) has the molecular formula C25H21F3N2O4 and a molecular weight of 470.45 g/mol. Its IUPAC name is 4-[4-[[4-(3-hydroxyprop-1-ynyl)-2-(trifluoromethyl)phenoxy]methyl]-3-methoxyphenyl]-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-6-one.

Molecular Properties

• Compound Name: 4-[4-[[4-(3-hydroxyprop-1-ynyl)-2-(trifluoromethyl)phenoxy]methyl]-3-methoxyphenyl]-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-6-one
• PubChem CID: 167649931
• Molecular Formula: C25H21F3N2O4
• Molecular Weight: 470.45 g/mol
• Exact Mass: 470.15
• IUPAC Name: 4-[4-[[4-(3-hydroxyprop-1-ynyl)-2-(trifluoromethyl)phenoxy]methyl]-3-methoxyphenyl]-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-6-one
• SMILES: COc1cc(C2CC(=O)NC3=NCC=C32)ccc1COc1ccc(C#CCO)cc1C(F)(F)F
• InChI: InChI=1S/C25H21F3N2O4/c1-33-22-12-16(19-13-23(32)30-24-18(19)8-9-29-24)5-6-17(22)14-34-21-7-4-15(3-2-10-31)11-20(21)25(26,27)28/h4-8,11-12,19,31H,9-10,13-14H2,1H3,(H,29,30,32)
• InChIKey: QKRQFQNGYATKKZ-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 80.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.45
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-(3-hydroxyprop-1-ynyl)-2-(trifluoromethyl)phenoxy]methyl]-3-methoxyphenyl]-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-6-one?

The IUPAC name of 4-[4-[[4-(3-hydroxyprop-1-ynyl)-2-(trifluoromethyl)phenoxy]methyl]-3-methoxyphenyl]-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-6-one (CID 167649931) is 4-[4-[[4-(3-hydroxyprop-1-ynyl)-2-(trifluoromethyl)phenoxy]methyl]-3-methoxyphenyl]-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-6-one.

What is the SMILES notation for 4-[4-[[4-(3-hydroxyprop-1-ynyl)-2-(trifluoromethyl)phenoxy]methyl]-3-methoxyphenyl]-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-6-one?

The canonical SMILES for 4-[4-[[4-(3-hydroxyprop-1-ynyl)-2-(trifluoromethyl)phenoxy]methyl]-3-methoxyphenyl]-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-6-one is COc1cc(C2CC(=O)NC3=NCC=C32)ccc1COc1ccc(C#CCO)cc1C(F)(F)F.

What is the InChIKey of 4-[4-[[4-(3-hydroxyprop-1-ynyl)-2-(trifluoromethyl)phenoxy]methyl]-3-methoxyphenyl]-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-6-one?

The InChIKey is QKRQFQNGYATKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N2O4/c1-33-22-12-16(19-13-23(32)30-24-18(19)8-9-29-24)5-6-17(22)14-34-21-7-4-15(3-2-10-31)11-20(21)25(26,27)28/h4-8,11-12,19,31H,9-10,13-14H2,1H3,(H,29,30,32).

What are the key properties of 4-[4-[[4-(3-hydroxyprop-1-ynyl)-2-(trifluoromethyl)phenoxy]methyl]-3-methoxyphenyl]-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-6-one?

4-[4-[[4-(3-hydroxyprop-1-ynyl)-2-(trifluoromethyl)phenoxy]methyl]-3-methoxyphenyl]-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-6-one has a molecular weight of 470.45 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-(3-hydroxyprop-1-ynyl)-2-(trifluoromethyl)phenoxy]methyl]-3-methoxyphenyl]-2,4,5,7-tetrahydropyrrolo[2,3-b]pyridin-6-one is sourced from PubChem (CID 167649931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).