3-[[7-[3,4-dimethyl-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;4-methylmorpholine

C28H31F3N4O3S — CID 168952496

About 3-[[7-[3,4-dimethyl-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;4-methylmorpholine

3-[[7-[3,4-dimethyl-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;4-methylmorpholine (PubChem CID 168952496) has the molecular formula C28H31F3N4O3S and a molecular weight of 560.64 g/mol. Its IUPAC name is 3-[[7-[3,4-dimethyl-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;4-methylmorpholine.

Molecular Properties

• Compound Name: 3-[[7-[3,4-dimethyl-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;4-methylmorpholine
• PubChem CID: 168952496
• Molecular Formula: C28H31F3N4O3S
• Molecular Weight: 560.64 g/mol
• Exact Mass: 560.21
• IUPAC Name: 3-[[7-[3,4-dimethyl-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;4-methylmorpholine
• SMILES: CN1CCOCC1.Cc1cc(C(F)(F)F)nc(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1C
• InChI: InChI=1S/C23H20F3N3O2S.C5H11NO/c1-10-7-15(23(24,25)26)28-18(11(10)2)13-5-6-27-14-8-12(32-19(13)14)9-29-20(30)16-17(21(29)31)22(16,3)4;1-6-2-4-7-5-3-6/h5-8,16-17H,9H2,1-4H3;2-5H2,1H3
• InChIKey: LTRBYEDOKZTWSJ-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 75.63 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.64
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[7-[3,4-dimethyl-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;4-methylmorpholine?

The IUPAC name of 3-[[7-[3,4-dimethyl-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;4-methylmorpholine (CID 168952496) is 3-[[7-[3,4-dimethyl-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;4-methylmorpholine.

What is the SMILES notation for 3-[[7-[3,4-dimethyl-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;4-methylmorpholine?

The canonical SMILES for 3-[[7-[3,4-dimethyl-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;4-methylmorpholine is CN1CCOCC1.Cc1cc(C(F)(F)F)nc(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1C.

What is the InChIKey of 3-[[7-[3,4-dimethyl-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;4-methylmorpholine?

The InChIKey is LTRBYEDOKZTWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O2S.C5H11NO/c1-10-7-15(23(24,25)26)28-18(11(10)2)13-5-6-27-14-8-12(32-19(13)14)9-29-20(30)16-17(21(29)31)22(16,3)4;1-6-2-4-7-5-3-6/h5-8,16-17H,9H2,1-4H3;2-5H2,1H3.

What are the key properties of 3-[[7-[3,4-dimethyl-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;4-methylmorpholine?

3-[[7-[3,4-dimethyl-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;4-methylmorpholine has a molecular weight of 560.64 g/mol, XLogP of 5.08, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-[3,4-dimethyl-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;4-methylmorpholine is sourced from PubChem (CID 168952496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).