N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]-3-[3-(1-fluorocyclopropyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C25H33F4N5O4 — CID 167480997

About N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]-3-[3-(1-fluorocyclopropyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]-3-[3-(1-fluorocyclopropyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 167480997) has the molecular formula C25H33F4N5O4 and a molecular weight of 543.56 g/mol. Its IUPAC name is N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]-3-[3-(1-fluorocyclopropyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]-3-[3-(1-fluorocyclopropyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 167480997
• Molecular Formula: C25H33F4N5O4
• Molecular Weight: 543.56 g/mol
• Exact Mass: 543.25
• IUPAC Name: N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]-3-[3-(1-fluorocyclopropyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CC1(C)CC(CC(C#N)NC(=O)C2C3C(CN2C(=O)C(CC2(F)CC2)NC(=O)C(F)(F)F)C3(C)C)C(=O)N1
• InChI: InChI=1S/C25H33F4N5O4/c1-22(2)8-12(18(35)33-22)7-13(10-30)31-19(36)17-16-14(23(16,3)4)11-34(17)20(37)15(9-24(26)5-6-24)32-21(38)25(27,28)29/h12-17H,5-9,11H2,1-4H3,(H,31,36)(H,32,38)(H,33,35)
• InChIKey: ILUWNWKQGSNZHB-UHFFFAOYSA-N
• XLogP: 1.72
• TPSA: 131.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.56
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]-3-[3-(1-fluorocyclopropyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]-3-[3-(1-fluorocyclopropyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 167480997) is N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]-3-[3-(1-fluorocyclopropyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]-3-[3-(1-fluorocyclopropyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]-3-[3-(1-fluorocyclopropyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC1(C)CC(CC(C#N)NC(=O)C2C3C(CN2C(=O)C(CC2(F)CC2)NC(=O)C(F)(F)F)C3(C)C)C(=O)N1.

What is the InChIKey of N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]-3-[3-(1-fluorocyclopropyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is ILUWNWKQGSNZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F4N5O4/c1-22(2)8-12(18(35)33-22)7-13(10-30)31-19(36)17-16-14(23(16,3)4)11-34(17)20(37)15(9-24(26)5-6-24)32-21(38)25(27,28)29/h12-17H,5-9,11H2,1-4H3,(H,31,36)(H,32,38)(H,33,35).

What are the key properties of N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]-3-[3-(1-fluorocyclopropyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]-3-[3-(1-fluorocyclopropyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 543.56 g/mol, XLogP of 1.72, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]-3-[3-(1-fluorocyclopropyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 167480997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).