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

C28H28F3N5O3S — CID 168844292

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

3-[[7-[3-[(3S,4S)-3-amino-4-methylpyrrolidine-1-carbonyl]-4-methyl-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 168844292) has the molecular formula C28H28F3N5O3S and a molecular weight of 571.63 g/mol. Its IUPAC name is 3-[[7-[3-[(3S,4S)-3-amino-4-methylpyrrolidine-1-carbonyl]-4-methyl-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

• Compound Name: 3-[[7-[3-[(3S,4S)-3-amino-4-methylpyrrolidine-1-carbonyl]-4-methyl-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
• PubChem CID: 168844292
• Molecular Formula: C28H28F3N5O3S
• Molecular Weight: 571.63 g/mol
• Exact Mass: 571.19
• IUPAC Name: 3-[[7-[3-[(3S,4S)-3-amino-4-methylpyrrolidine-1-carbonyl]-4-methyl-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
• SMILES: Cc1cc(C(F)(F)F)nc(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1C(=O)N1C[C@@H](N)[C@@H](C)C1
• InChI: InChI=1S/C28H28F3N5O3S/c1-12-7-18(28(29,30)31)34-22(19(12)24(37)35-9-13(2)16(32)11-35)15-5-6-33-17-8-14(40-23(15)17)10-36-25(38)20-21(26(36)39)27(20,3)4/h5-8,13,16,20-21H,9-11,32H2,1-4H3/t13-,16+,20?,21?/m0/s1
• InChIKey: XAEQZIMASQVIOQ-VZSOOFEESA-N
• XLogP: 4.25
• TPSA: 109.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.63
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
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-[(3S,4S)-3-amino-4-methylpyrrolidine-1-carbonyl]-4-methyl-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?

The IUPAC name of 3-[[7-[3-[(3S,4S)-3-amino-4-methylpyrrolidine-1-carbonyl]-4-methyl-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 168844292) is 3-[[7-[3-[(3S,4S)-3-amino-4-methylpyrrolidine-1-carbonyl]-4-methyl-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione.

What is the SMILES notation for 3-[[7-[3-[(3S,4S)-3-amino-4-methylpyrrolidine-1-carbonyl]-4-methyl-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?

The canonical SMILES for 3-[[7-[3-[(3S,4S)-3-amino-4-methylpyrrolidine-1-carbonyl]-4-methyl-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione is Cc1cc(C(F)(F)F)nc(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1C(=O)N1C[C@@H](N)[C@@H](C)C1.

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

The InChIKey is XAEQZIMASQVIOQ-VZSOOFEESA-N. The full InChI is InChI=1S/C28H28F3N5O3S/c1-12-7-18(28(29,30)31)34-22(19(12)24(37)35-9-13(2)16(32)11-35)15-5-6-33-17-8-14(40-23(15)17)10-36-25(38)20-21(26(36)39)27(20,3)4/h5-8,13,16,20-21H,9-11,32H2,1-4H3/t13-,16+,20?,21?/m0/s1.

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

3-[[7-[3-[(3S,4S)-3-amino-4-methylpyrrolidine-1-carbonyl]-4-methyl-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 571.63 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-[3-[(3S,4S)-3-amino-4-methylpyrrolidine-1-carbonyl]-4-methyl-6-(trifluoromethyl)-2-pyridinyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 168844292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).