6,6-dimethyl-3-[[7-[1-[[(2S)-4-methylmorpholin-2-yl]methyl]-4-(trifluoromethyl)imidazol-2-yl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione

C25H26F3N5O3S — CID 170035466

About 6,6-dimethyl-3-[[7-[1-[[(2S)-4-methylmorpholin-2-yl]methyl]-4-(trifluoromethyl)imidazol-2-yl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione

6,6-dimethyl-3-[[7-[1-[[(2S)-4-methylmorpholin-2-yl]methyl]-4-(trifluoromethyl)imidazol-2-yl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 170035466) has the molecular formula C25H26F3N5O3S and a molecular weight of 533.58 g/mol. Its IUPAC name is 6,6-dimethyl-3-[[7-[1-[[(2S)-4-methylmorpholin-2-yl]methyl]-4-(trifluoromethyl)imidazol-2-yl]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-[1-[[(2S)-4-methylmorpholin-2-yl]methyl]-4-(trifluoromethyl)imidazol-2-yl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
• PubChem CID: 170035466
• Molecular Formula: C25H26F3N5O3S
• Molecular Weight: 533.58 g/mol
• Exact Mass: 533.17
• IUPAC Name: 6,6-dimethyl-3-[[7-[1-[[(2S)-4-methylmorpholin-2-yl]methyl]-4-(trifluoromethyl)imidazol-2-yl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
• SMILES: CN1CCO[C@H](Cn2cc(C(F)(F)F)nc2-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)C1
• InChI: InChI=1S/C25H26F3N5O3S/c1-24(2)18-19(24)23(35)33(22(18)34)11-14-8-16-20(37-14)15(4-5-29-16)21-30-17(25(26,27)28)12-32(21)10-13-9-31(3)6-7-36-13/h4-5,8,12-13,18-19H,6-7,9-11H2,1-3H3/t13-,18?,19?/m0/s1
• InChIKey: ZWBQACHMOZLWCD-MDAWKPQNSA-N
• XLogP: 3.65
• TPSA: 80.56 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.58
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[1-[[(2S)-4-methylmorpholin-2-yl]methyl]-4-(trifluoromethyl)imidazol-2-yl]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-[1-[[(2S)-4-methylmorpholin-2-yl]methyl]-4-(trifluoromethyl)imidazol-2-yl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 170035466) is 6,6-dimethyl-3-[[7-[1-[[(2S)-4-methylmorpholin-2-yl]methyl]-4-(trifluoromethyl)imidazol-2-yl]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-[1-[[(2S)-4-methylmorpholin-2-yl]methyl]-4-(trifluoromethyl)imidazol-2-yl]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-[1-[[(2S)-4-methylmorpholin-2-yl]methyl]-4-(trifluoromethyl)imidazol-2-yl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione is CN1CCO[C@H](Cn2cc(C(F)(F)F)nc2-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)C1.

What is the InChIKey of 6,6-dimethyl-3-[[7-[1-[[(2S)-4-methylmorpholin-2-yl]methyl]-4-(trifluoromethyl)imidazol-2-yl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?

The InChIKey is ZWBQACHMOZLWCD-MDAWKPQNSA-N. The full InChI is InChI=1S/C25H26F3N5O3S/c1-24(2)18-19(24)23(35)33(22(18)34)11-14-8-16-20(37-14)15(4-5-29-16)21-30-17(25(26,27)28)12-32(21)10-13-9-31(3)6-7-36-13/h4-5,8,12-13,18-19H,6-7,9-11H2,1-3H3/t13-,18?,19?/m0/s1.

What are the key properties of 6,6-dimethyl-3-[[7-[1-[[(2S)-4-methylmorpholin-2-yl]methyl]-4-(trifluoromethyl)imidazol-2-yl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?

6,6-dimethyl-3-[[7-[1-[[(2S)-4-methylmorpholin-2-yl]methyl]-4-(trifluoromethyl)imidazol-2-yl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 533.58 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6,6-dimethyl-3-[[7-[1-[[(2S)-4-methylmorpholin-2-yl]methyl]-4-(trifluoromethyl)imidazol-2-yl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 170035466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).