[3-(methoxymethyl)pyrrolidin-1-yl]-[3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone

C21H20F3N3O3 — CID 146089266

About [3-(methoxymethyl)pyrrolidin-1-yl]-[3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone

[3-(methoxymethyl)pyrrolidin-1-yl]-[3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone (PubChem CID 146089266) has the molecular formula C21H20F3N3O3 and a molecular weight of 419.40 g/mol. Its IUPAC name is [3-(methoxymethyl)pyrrolidin-1-yl]-[3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone.

Molecular Properties

• Compound Name: [3-(methoxymethyl)pyrrolidin-1-yl]-[3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone
• PubChem CID: 146089266
• Molecular Formula: C21H20F3N3O3
• Molecular Weight: 419.40 g/mol
• Exact Mass: 419.15
• IUPAC Name: [3-(methoxymethyl)pyrrolidin-1-yl]-[3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone
• SMILES: COCC1CCN(C(=O)c2cc(-c3cccc(C(F)(F)F)c3)nc3onc(C)c23)C1
• InChI: InChI=1S/C21H20F3N3O3/c1-12-18-16(20(28)27-7-6-13(10-27)11-29-2)9-17(25-19(18)30-26-12)14-4-3-5-15(8-14)21(22,23)24/h3-5,8-9,13H,6-7,10-11H2,1-2H3
• InChIKey: RPHIPKRYIDNMIT-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 68.46 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.40
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [3-(methoxymethyl)pyrrolidin-1-yl]-[3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone?

The IUPAC name of [3-(methoxymethyl)pyrrolidin-1-yl]-[3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone (CID 146089266) is [3-(methoxymethyl)pyrrolidin-1-yl]-[3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone.

What is the SMILES notation for [3-(methoxymethyl)pyrrolidin-1-yl]-[3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone?

The canonical SMILES for [3-(methoxymethyl)pyrrolidin-1-yl]-[3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone is COCC1CCN(C(=O)c2cc(-c3cccc(C(F)(F)F)c3)nc3onc(C)c23)C1.

What is the InChIKey of [3-(methoxymethyl)pyrrolidin-1-yl]-[3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone?

The InChIKey is RPHIPKRYIDNMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O3/c1-12-18-16(20(28)27-7-6-13(10-27)11-29-2)9-17(25-19(18)30-26-12)14-4-3-5-15(8-14)21(22,23)24/h3-5,8-9,13H,6-7,10-11H2,1-2H3.

What are the key properties of [3-(methoxymethyl)pyrrolidin-1-yl]-[3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone?

[3-(methoxymethyl)pyrrolidin-1-yl]-[3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone has a molecular weight of 419.40 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(methoxymethyl)pyrrolidin-1-yl]-[3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone is sourced from PubChem (CID 146089266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).