1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylpyrrole-2,5-dione

C16H15F3N4O2 — CID 177168027

About 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylpyrrole-2,5-dione

1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylpyrrole-2,5-dione (PubChem CID 177168027) has the molecular formula C16H15F3N4O2 and a molecular weight of 352.32 g/mol. Its IUPAC name is 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylpyrrole-2,5-dione.

Molecular Properties

• Compound Name: 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylpyrrole-2,5-dione
• PubChem CID: 177168027
• Molecular Formula: C16H15F3N4O2
• Molecular Weight: 352.32 g/mol
• Exact Mass: 352.11
• IUPAC Name: 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylpyrrole-2,5-dione
• SMILES: CC1=CC(=O)N(Nc2ccc(C(F)(F)F)c(N3CC4CC4C3)n2)C1=O
• InChI: InChI=1S/C16H15F3N4O2/c1-8-4-13(24)23(15(8)25)21-12-3-2-11(16(17,18)19)14(20-12)22-6-9-5-10(9)7-22/h2-4,9-10H,5-7H2,1H3,(H,20,21)
• InChIKey: BMTTWDMHJFNMQM-UHFFFAOYSA-N
• XLogP: 2.20
• TPSA: 65.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	352.32
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylpyrrole-2,5-dione?

The IUPAC name of 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylpyrrole-2,5-dione (CID 177168027) is 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylpyrrole-2,5-dione.

What is the SMILES notation for 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylpyrrole-2,5-dione?

The canonical SMILES for 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylpyrrole-2,5-dione is CC1=CC(=O)N(Nc2ccc(C(F)(F)F)c(N3CC4CC4C3)n2)C1=O.

What is the InChIKey of 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylpyrrole-2,5-dione?

The InChIKey is BMTTWDMHJFNMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4O2/c1-8-4-13(24)23(15(8)25)21-12-3-2-11(16(17,18)19)14(20-12)22-6-9-5-10(9)7-22/h2-4,9-10H,5-7H2,1H3,(H,20,21).

What are the key properties of 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylpyrrole-2,5-dione?

1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylpyrrole-2,5-dione has a molecular weight of 352.32 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylpyrrole-2,5-dione is sourced from PubChem (CID 177168027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).