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

C27H27F3N4O2S — CID 168844130

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

6,6-dimethyl-3-[[7-[2-methyl-3-[[(3R)-pyrrolidin-3-yl]methyl]-6-(trifluoromethyl)-4-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 168844130) has the molecular formula C27H27F3N4O2S and a molecular weight of 528.60 g/mol. Its IUPAC name is 6,6-dimethyl-3-[[7-[2-methyl-3-[[(3R)-pyrrolidin-3-yl]methyl]-6-(trifluoromethyl)-4-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

• Compound Name: 6,6-dimethyl-3-[[7-[2-methyl-3-[[(3R)-pyrrolidin-3-yl]methyl]-6-(trifluoromethyl)-4-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
• PubChem CID: 168844130
• Molecular Formula: C27H27F3N4O2S
• Molecular Weight: 528.60 g/mol
• Exact Mass: 528.18
• IUPAC Name: 6,6-dimethyl-3-[[7-[2-methyl-3-[[(3R)-pyrrolidin-3-yl]methyl]-6-(trifluoromethyl)-4-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
• SMILES: Cc1nc(C(F)(F)F)cc(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1C[C@@H]1CCNC1
• InChI: InChI=1S/C27H27F3N4O2S/c1-13-17(8-14-4-6-31-11-14)18(10-20(33-13)27(28,29)30)16-5-7-32-19-9-15(37-23(16)19)12-34-24(35)21-22(25(34)36)26(21,2)3/h5,7,9-10,14,21-22,31H,4,6,8,11-12H2,1-3H3/t14-,21?,22?/m0/s1
• InChIKey: YDLYZSDFYYRUMW-DRKNDHHNSA-N
• XLogP: 4.98
• TPSA: 75.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.60
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6,6-dimethyl-3-[[7-[2-methyl-3-[[(3R)-pyrrolidin-3-yl]methyl]-6-(trifluoromethyl)-4-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 168844130) is 6,6-dimethyl-3-[[7-[2-methyl-3-[[(3R)-pyrrolidin-3-yl]methyl]-6-(trifluoromethyl)-4-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione.

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

The canonical SMILES for 6,6-dimethyl-3-[[7-[2-methyl-3-[[(3R)-pyrrolidin-3-yl]methyl]-6-(trifluoromethyl)-4-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione is Cc1nc(C(F)(F)F)cc(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1C[C@@H]1CCNC1.

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

The InChIKey is YDLYZSDFYYRUMW-DRKNDHHNSA-N. The full InChI is InChI=1S/C27H27F3N4O2S/c1-13-17(8-14-4-6-31-11-14)18(10-20(33-13)27(28,29)30)16-5-7-32-19-9-15(37-23(16)19)12-34-24(35)21-22(25(34)36)26(21,2)3/h5,7,9-10,14,21-22,31H,4,6,8,11-12H2,1-3H3/t14-,21?,22?/m0/s1.

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

6,6-dimethyl-3-[[7-[2-methyl-3-[[(3R)-pyrrolidin-3-yl]methyl]-6-(trifluoromethyl)-4-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 528.60 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6,6-dimethyl-3-[[7-[2-methyl-3-[[(3R)-pyrrolidin-3-yl]methyl]-6-(trifluoromethyl)-4-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 168844130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).